REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3n99_1_B DATA FIRST_RESID -1 DATA SEQUENCE GHMRTNKDRL VRISVVGEIA PAKMRSPYSV TTEGTVRVIP VLGGITYNVK DATA SEQUENCE VGDSAYGWAG DHVEPGVSVM ARRKEEEIPL MTLSCIGNEV IVMSGDAKGS DATA SEQUENCE RGFVTGKHGG VNHVLVHFEE EVLGKLMVGD KILIKAWGQG LKLLDHPDVK DATA SEQUENCE VMNIDPDLFE KLGIQEKNGK IHVPVVAKIP AHMMGSGIGA SSSASTDYDI DATA SEQUENCE MASNPEDLGV ADLKLGDIVA IQDHDNSYGV GKYRKGAVSI GVVVHSACVS DATA SEQUENCE AGHGPGVVVI MTGDESKILP EEVERANISD YL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 -1 G C 0.000 174.572 174.900 -0.547 0.000 0.946 -1 G CA 0.000 44.885 45.100 -0.358 0.000 0.502 0 H N -0.800 118.281 119.070 0.017 0.000 2.834 0 H HA 0.622 5.178 4.556 0.000 0.000 0.369 0 H C 0.242 175.605 175.328 0.060 0.000 1.174 0 H CA -0.886 55.178 56.048 0.027 0.000 1.165 0 H CB 1.807 31.587 29.762 0.030 0.000 1.820 0 H HN 0.411 nan 8.280 nan 0.000 0.558 1 M N 1.463 121.210 119.600 0.245 0.000 2.249 1 M HA 0.064 4.544 4.480 0.000 0.000 0.340 1 M C 0.339 176.745 176.300 0.177 0.000 1.166 1 M CA 0.610 56.038 55.300 0.213 0.000 1.115 1 M CB 0.383 33.142 32.600 0.266 0.000 1.606 1 M HN 0.340 nan 8.290 nan 0.000 0.448 2 R N 1.913 122.489 120.500 0.126 0.000 2.449 2 R HA 0.116 4.456 4.340 0.000 0.000 0.296 2 R C 0.057 176.398 176.300 0.068 0.000 1.047 2 R CA 0.372 56.521 56.100 0.081 0.000 1.018 2 R CB 0.213 30.538 30.300 0.042 0.000 0.962 2 R HN 0.761 nan 8.270 nan 0.000 0.428 3 T N -0.903 113.681 114.554 0.050 0.000 2.887 3 T HA 0.168 4.518 4.350 0.000 0.000 0.292 3 T C 0.493 175.197 174.700 0.007 0.000 1.087 3 T CA -1.109 60.998 62.100 0.011 0.000 1.009 3 T CB 1.413 70.268 68.868 -0.022 0.000 1.203 3 T HN 0.579 nan 8.240 nan 0.000 0.518 4 N N 0.527 119.218 118.700 -0.015 0.000 2.375 4 N HA 0.000 4.740 4.740 0.000 0.000 0.220 4 N C 1.070 176.587 175.510 0.011 0.000 1.170 4 N CA -0.412 52.637 53.050 -0.001 0.000 0.833 4 N CB -0.188 38.293 38.487 -0.010 0.000 1.069 4 N HN 0.930 nan 8.380 nan 0.000 0.479 5 K N -0.228 120.181 120.400 0.015 0.000 2.280 5 K HA -0.106 4.214 4.320 0.000 0.000 0.202 5 K C 0.107 176.808 176.600 0.168 0.000 1.047 5 K CA 1.132 57.447 56.287 0.046 0.000 0.942 5 K CB 0.036 32.549 32.500 0.021 0.000 0.739 5 K HN -0.103 nan 8.250 nan 0.000 0.457 6 D N 1.202 121.679 120.400 0.129 0.000 2.312 6 D HA -0.045 4.596 4.640 0.000 0.000 0.211 6 D C 1.372 177.738 176.300 0.110 0.000 0.964 6 D CA 0.713 54.790 54.000 0.129 0.000 0.877 6 D CB 0.114 40.965 40.800 0.085 0.000 0.924 6 D HN 0.352 nan 8.370 nan 0.000 0.515 7 R N -0.221 120.335 120.500 0.092 0.000 2.317 7 R HA 0.211 4.551 4.340 0.000 0.000 0.208 7 R C 0.563 176.921 176.300 0.095 0.000 0.914 7 R CA -0.121 56.023 56.100 0.074 0.000 1.060 7 R CB 0.455 30.782 30.300 0.045 0.000 1.015 7 R HN 0.109 nan 8.270 nan 0.000 0.498 8 L N 1.456 122.769 121.223 0.150 0.000 2.439 8 L HA 0.137 4.478 4.340 0.000 0.000 0.269 8 L C 0.172 177.183 176.870 0.235 0.000 1.179 8 L CA -0.320 54.630 54.840 0.184 0.000 0.828 8 L CB 0.901 43.072 42.059 0.187 0.000 1.106 8 L HN -0.185 nan 8.230 nan 0.000 0.467 9 V N 3.357 123.383 119.914 0.186 0.000 2.439 9 V HA 0.337 4.457 4.120 0.000 0.000 0.282 9 V C 0.241 176.461 176.094 0.209 0.000 1.039 9 V CA -0.519 61.868 62.300 0.146 0.000 0.913 9 V CB 1.430 33.304 31.823 0.086 0.000 0.983 9 V HN 0.687 nan 8.190 nan 0.000 0.460 10 R N 4.716 125.281 120.500 0.109 0.000 2.338 10 R HA 0.786 5.127 4.340 0.000 0.000 0.317 10 R C -1.325 174.988 176.300 0.021 0.000 0.968 10 R CA -0.452 55.677 56.100 0.048 0.000 0.849 10 R CB 1.238 31.392 30.300 -0.244 0.000 1.128 10 R HN 0.779 nan 8.270 nan 0.000 0.448 11 I N 2.664 123.263 120.570 0.048 0.000 2.752 11 I HA 0.208 4.378 4.170 0.000 0.000 0.295 11 I C -0.777 175.360 176.117 0.033 0.000 1.219 11 I CA -0.613 60.708 61.300 0.034 0.000 1.030 11 I CB 2.487 40.514 38.000 0.046 0.000 1.259 11 I HN 0.863 nan 8.210 nan 0.000 0.423 12 S N 6.058 121.770 115.700 0.019 0.000 2.465 12 S HA 0.439 4.909 4.470 0.000 0.000 0.280 12 S C -0.605 174.010 174.600 0.025 0.000 1.232 12 S CA -0.525 57.685 58.200 0.018 0.000 1.066 12 S CB 0.616 63.821 63.200 0.009 0.000 0.929 12 S HN 0.355 nan 8.310 nan 0.000 0.494 13 V N 4.934 124.867 119.914 0.031 0.000 2.417 13 V HA 0.555 4.675 4.120 0.000 0.000 0.291 13 V C -0.008 176.103 176.094 0.028 0.000 1.024 13 V CA -0.763 61.556 62.300 0.033 0.000 0.861 13 V CB 1.578 33.426 31.823 0.042 0.000 0.985 13 V HN 0.861 nan 8.190 nan 0.000 0.436 14 V N 5.064 124.992 119.914 0.024 0.000 2.667 14 V HA 1.052 5.172 4.120 0.000 0.000 0.308 14 V C 0.281 176.388 176.094 0.021 0.000 1.048 14 V CA 0.647 62.959 62.300 0.020 0.000 0.928 14 V CB 1.556 33.387 31.823 0.013 0.000 1.004 14 V HN 1.019 nan 8.190 nan 0.000 0.444 15 G N 4.640 113.451 108.800 0.019 0.000 2.731 15 G HA2 0.673 4.633 3.960 0.000 0.000 0.309 15 G HA3 0.673 4.633 3.960 0.000 0.000 0.309 15 G C -1.337 173.566 174.900 0.005 0.000 1.273 15 G CA -0.122 44.987 45.100 0.014 0.000 0.798 15 G HN 1.047 nan 8.290 nan 0.000 0.509 16 E N -1.081 119.115 120.200 -0.006 0.000 2.408 16 E HA 0.550 4.900 4.350 0.000 0.000 0.275 16 E C -0.955 175.621 176.600 -0.040 0.000 0.935 16 E CA -0.987 55.402 56.400 -0.018 0.000 0.775 16 E CB 2.218 31.906 29.700 -0.019 0.000 1.277 16 E HN 0.412 nan 8.360 nan 0.000 0.455 17 I N 1.811 122.354 120.570 -0.045 0.000 2.668 17 I HA 0.096 4.266 4.170 0.000 0.000 0.285 17 I C 0.537 176.596 176.117 -0.097 0.000 1.168 17 I CA 0.078 61.335 61.300 -0.071 0.000 1.424 17 I CB 0.480 38.440 38.000 -0.067 0.000 1.377 17 I HN 0.617 nan 8.210 nan 0.000 0.560 18 A N 9.973 132.693 122.820 -0.166 0.000 2.371 18 A HA 0.535 4.855 4.320 0.000 0.000 0.257 18 A C -2.165 175.348 177.584 -0.119 0.000 1.089 18 A CA -1.265 50.663 52.037 -0.183 0.000 0.794 18 A CB -0.079 18.657 19.000 -0.439 0.000 1.029 18 A HN 0.488 nan 8.150 nan 0.000 0.488 19 P HA 0.301 nan 4.420 nan 0.000 0.274 19 P C -0.144 177.145 177.300 -0.019 0.000 1.246 19 P CA -0.056 63.024 63.100 -0.033 0.000 0.795 19 P CB 0.661 32.354 31.700 -0.011 0.000 1.006 20 A N 2.542 125.355 122.820 -0.011 0.000 2.565 20 A HA 0.096 4.416 4.320 0.000 0.000 0.237 20 A C 0.316 177.911 177.584 0.019 0.000 1.053 20 A CA 0.537 52.578 52.037 0.006 0.000 0.755 20 A CB -0.591 18.412 19.000 0.004 0.000 0.980 20 A HN 0.451 nan 8.150 nan 0.000 0.506 21 K N 1.563 121.982 120.400 0.032 0.000 2.371 21 K HA 0.712 5.032 4.320 0.000 0.000 0.251 21 K C -1.159 175.439 176.600 -0.004 0.000 0.934 21 K CA -0.231 56.068 56.287 0.020 0.000 0.798 21 K CB 2.136 34.660 32.500 0.039 0.000 1.204 21 K HN 0.787 nan 8.250 nan 0.000 0.427 22 M N 2.240 121.831 119.600 -0.015 0.000 2.284 22 M HA 0.333 4.813 4.480 0.000 0.000 0.281 22 M C 0.292 176.575 176.300 -0.027 0.000 1.083 22 M CA -0.528 54.757 55.300 -0.025 0.000 0.965 22 M CB 2.416 35.001 32.600 -0.025 0.000 1.717 22 M HN 0.436 nan 8.290 nan 0.000 0.479 23 R N 0.259 120.740 120.500 -0.032 0.000 2.276 23 R HA 0.200 4.540 4.340 0.000 0.000 0.196 23 R C 0.532 176.823 176.300 -0.015 0.000 0.961 23 R CA 0.268 56.353 56.100 -0.025 0.000 1.024 23 R CB 0.662 30.944 30.300 -0.030 0.000 0.940 23 R HN 0.634 nan 8.270 nan 0.000 0.480 24 S N -0.513 115.178 115.700 -0.015 0.000 2.579 24 S HA 0.313 4.783 4.470 0.000 0.000 0.272 24 S C -2.228 172.339 174.600 -0.054 0.000 1.141 24 S CA -1.517 56.676 58.200 -0.012 0.000 0.843 24 S CB 1.985 65.213 63.200 0.045 0.000 1.122 24 S HN -0.190 nan 8.310 nan 0.000 0.468 25 P HA 0.042 nan 4.420 nan 0.000 0.220 25 P C -0.380 176.771 177.300 -0.248 0.000 1.148 25 P CA 1.024 63.969 63.100 -0.258 0.000 0.803 25 P CB -0.170 31.261 31.700 -0.450 0.000 0.782 26 Y N -0.213 120.091 120.300 0.007 0.000 2.323 26 Y HA 0.371 4.921 4.550 0.000 0.000 0.331 26 Y C 0.954 176.858 175.900 0.008 0.000 1.092 26 Y CA -0.724 57.382 58.100 0.010 0.000 1.150 26 Y CB 1.045 39.511 38.460 0.010 0.000 1.200 26 Y HN -0.261 nan 8.280 nan 0.000 0.472 27 S N 2.115 117.931 115.700 0.194 0.000 2.462 27 S HA 0.530 5.000 4.470 0.000 0.000 0.294 27 S C -0.720 173.940 174.600 0.099 0.000 1.144 27 S CA -0.782 57.486 58.200 0.114 0.000 1.088 27 S CB 0.892 64.146 63.200 0.089 0.000 1.009 27 S HN 0.346 nan 8.310 nan 0.000 0.484 28 V N 4.171 124.125 119.914 0.067 0.000 2.407 28 V HA 0.384 4.504 4.120 0.000 0.000 0.278 28 V C 0.948 177.070 176.094 0.048 0.000 1.037 28 V CA -0.696 61.630 62.300 0.044 0.000 0.900 28 V CB 1.079 32.923 31.823 0.034 0.000 0.983 28 V HN 1.016 nan 8.190 nan 0.000 0.459 29 T N 0.627 115.205 114.554 0.041 0.000 2.824 29 T HA 0.167 4.517 4.350 0.000 0.000 0.277 29 T C 1.426 176.156 174.700 0.050 0.000 0.975 29 T CA 0.237 62.366 62.100 0.049 0.000 0.966 29 T CB 1.218 70.112 68.868 0.042 0.000 1.054 29 T HN 0.823 nan 8.240 nan 0.000 0.533 30 T N -1.884 112.704 114.554 0.057 0.000 3.035 30 T HA -0.015 4.335 4.350 0.000 0.000 0.268 30 T C 1.116 175.839 174.700 0.038 0.000 1.109 30 T CA 0.858 62.991 62.100 0.055 0.000 1.119 30 T CB -0.518 68.387 68.868 0.062 0.000 0.900 30 T HN 0.711 nan 8.240 nan 0.000 0.503 31 E N 1.175 121.394 120.200 0.032 0.000 2.489 31 E HA 0.390 4.740 4.350 0.000 0.000 0.193 31 E C 1.455 178.063 176.600 0.013 0.000 1.057 31 E CA 0.400 56.812 56.400 0.021 0.000 0.866 31 E CB -0.460 29.251 29.700 0.019 0.000 0.916 31 E HN 0.605 nan 8.360 nan 0.000 0.500 32 G N 1.304 110.113 108.800 0.014 0.000 2.176 32 G HA2 -0.301 3.659 3.960 0.000 0.000 0.252 32 G HA3 -0.301 3.659 3.960 0.000 0.000 0.252 32 G C 0.433 175.325 174.900 -0.014 0.000 1.024 32 G CA 0.664 45.765 45.100 0.003 0.000 0.755 32 G HN 0.420 nan 8.290 nan 0.000 0.507 33 T N -3.176 111.371 114.554 -0.011 0.000 2.938 33 T HA 0.851 5.201 4.350 0.000 0.000 0.285 33 T C 0.193 174.871 174.700 -0.037 0.000 1.028 33 T CA -0.268 61.813 62.100 -0.031 0.000 1.005 33 T CB 2.521 71.381 68.868 -0.013 0.000 1.157 33 T HN 1.638 nan 8.240 nan 0.000 0.550 34 V N -1.240 118.629 119.914 -0.073 0.000 2.715 34 V HA 0.858 4.978 4.120 0.000 0.000 0.310 34 V C -0.710 175.415 176.094 0.052 0.000 1.054 34 V CA -1.230 61.032 62.300 -0.064 0.000 0.928 34 V CB 1.413 33.014 31.823 -0.370 0.000 1.007 34 V HN 1.034 nan 8.190 nan 0.000 0.437 35 R N 2.289 122.881 120.500 0.154 0.000 2.686 35 R HA 0.730 5.070 4.340 0.000 0.000 0.283 35 R C -1.639 174.792 176.300 0.218 0.000 0.978 35 R CA -0.821 55.377 56.100 0.164 0.000 0.897 35 R CB 2.729 33.093 30.300 0.107 0.000 1.192 35 R HN 0.677 nan 8.270 nan 0.000 0.457 36 V N 5.574 125.590 119.914 0.169 0.000 2.320 36 V HA 0.401 4.521 4.120 0.000 0.000 0.265 36 V C 0.124 176.254 176.094 0.059 0.000 1.048 36 V CA -0.254 62.092 62.300 0.078 0.000 0.865 36 V CB 0.242 32.069 31.823 0.006 0.000 1.043 36 V HN 0.574 nan 8.190 nan 0.000 0.474 37 I N 2.823 123.426 120.570 0.055 0.000 2.994 37 I HA 0.733 4.903 4.170 0.000 0.000 0.306 37 I C -2.901 173.242 176.117 0.044 0.000 1.195 37 I CA -2.817 58.518 61.300 0.058 0.000 1.001 37 I CB 2.399 40.445 38.000 0.077 0.000 1.244 37 I HN 0.260 nan 8.210 nan 0.000 0.437 38 P HA 0.269 nan 4.420 nan 0.000 0.269 38 P C -0.258 177.062 177.300 0.034 0.000 1.215 38 P CA -0.168 62.951 63.100 0.032 0.000 0.780 38 P CB 1.135 32.854 31.700 0.033 0.000 0.898 39 V N 0.581 120.509 119.914 0.023 0.000 6.972 39 V HA 0.359 4.479 4.120 0.000 0.000 0.271 39 V C 0.359 176.468 176.094 0.025 0.000 1.690 39 V CA -0.415 61.902 62.300 0.028 0.000 0.593 39 V CB -0.563 31.267 31.823 0.012 0.000 1.625 39 V HN 0.360 nan 8.190 nan 0.000 0.356 40 L N -0.243 120.998 121.223 0.029 0.000 2.492 40 L HA 1.068 5.409 4.340 0.000 0.000 0.263 40 L C 0.386 177.313 176.870 0.095 0.000 1.062 40 L CA 0.155 55.035 54.840 0.067 0.000 0.817 40 L CB 0.092 42.202 42.059 0.085 0.000 1.441 40 L HN 1.183 nan 8.230 nan 0.000 0.493 41 G N -2.138 106.759 108.800 0.161 0.000 2.728 41 G HA2 0.447 4.407 3.960 0.000 0.000 0.294 41 G HA3 0.447 4.407 3.960 0.000 0.000 0.294 41 G C 0.139 175.018 174.900 -0.036 0.000 1.342 41 G CA -0.311 44.837 45.100 0.081 0.000 0.866 41 G HN 2.640 nan 8.290 nan 0.000 0.534 42 G N -1.799 106.945 108.800 -0.093 0.000 2.828 42 G HA2 0.210 4.170 3.960 0.000 0.000 0.463 42 G HA3 0.210 4.170 3.960 0.000 0.000 0.463 42 G C -0.053 174.752 174.900 -0.159 0.000 1.394 42 G CA 0.074 45.108 45.100 -0.110 0.000 0.862 42 G HN 1.777 nan 8.290 nan 0.000 0.540 43 I N 1.099 121.528 120.570 -0.234 0.000 2.363 43 I HA 0.315 4.485 4.170 0.000 0.000 0.292 43 I C 0.810 176.602 176.117 -0.540 0.000 1.075 43 I CA -0.030 61.027 61.300 -0.404 0.000 1.333 43 I CB 1.125 38.790 38.000 -0.560 0.000 1.415 43 I HN 0.414 nan 8.210 nan 0.000 0.502 44 T N 6.285 120.618 114.554 -0.368 0.000 2.738 44 T HA 0.211 4.561 4.350 0.000 0.000 0.298 44 T C 0.693 175.235 174.700 -0.262 0.000 0.962 44 T CA -0.128 61.811 62.100 -0.269 0.000 0.972 44 T CB 0.336 69.094 68.868 -0.183 0.000 0.928 44 T HN 0.329 nan 8.240 nan 0.000 0.474 45 Y N 2.166 122.435 120.300 -0.051 0.000 2.457 45 Y HA 0.024 4.574 4.550 0.000 0.000 0.292 45 Y C 2.167 178.049 175.900 -0.029 0.000 1.125 45 Y CA 0.341 58.423 58.100 -0.030 0.000 1.254 45 Y CB 0.180 38.630 38.460 -0.017 0.000 1.012 45 Y HN 0.597 nan 8.280 nan 0.000 0.555 46 N N -1.060 117.674 118.700 0.057 0.000 2.241 46 N HA 0.121 4.861 4.740 0.000 0.000 0.238 46 N C -1.073 174.361 175.510 -0.126 0.000 1.244 46 N CA 0.207 53.277 53.050 0.033 0.000 0.880 46 N CB 0.148 38.693 38.487 0.097 0.000 1.179 46 N HN -0.025 nan 8.380 nan 0.000 0.513 47 V N 1.413 121.181 119.914 -0.243 0.000 2.483 47 V HA 0.484 4.604 4.120 0.000 0.000 0.297 47 V C -0.445 175.563 176.094 -0.142 0.000 1.027 47 V CA -0.732 61.336 62.300 -0.387 0.000 0.855 47 V CB 1.728 33.098 31.823 -0.755 0.000 0.995 47 V HN 0.376 nan 8.190 nan 0.000 0.424 48 K N 2.722 123.107 120.400 -0.025 0.000 2.509 48 K HA 0.783 5.103 4.320 0.000 0.000 0.266 48 K C -0.939 175.698 176.600 0.062 0.000 0.987 48 K CA -0.948 55.374 56.287 0.058 0.000 0.868 48 K CB 2.275 34.857 32.500 0.136 0.000 1.421 48 K HN 0.293 nan 8.250 nan 0.000 0.444 49 V N 1.309 121.262 119.914 0.066 0.000 2.694 49 V HA 0.253 4.373 4.120 0.000 0.000 0.306 49 V C 1.106 177.195 176.094 -0.008 0.000 1.054 49 V CA 2.516 64.822 62.300 0.010 0.000 1.161 49 V CB -0.070 31.734 31.823 -0.032 0.000 0.916 49 V HN 1.116 nan 8.190 nan 0.000 0.490 50 G N 4.439 113.238 108.800 -0.002 0.000 2.284 50 G HA2 -0.194 3.767 3.960 0.000 0.000 0.230 50 G HA3 -0.194 3.767 3.960 0.000 0.000 0.230 50 G C 0.019 174.951 174.900 0.054 0.000 1.021 50 G CA 0.182 45.283 45.100 0.001 0.000 0.619 50 G HN 0.769 nan 8.290 nan 0.000 0.510 51 D N 0.855 121.319 120.400 0.107 0.000 2.360 51 D HA 0.485 5.125 4.640 0.000 0.000 0.242 51 D C 0.829 177.251 176.300 0.203 0.000 1.184 51 D CA 0.564 54.682 54.000 0.197 0.000 0.930 51 D CB 1.163 42.165 40.800 0.336 0.000 1.161 51 D HN 0.232 nan 8.370 nan 0.000 0.447 52 S N -0.383 115.455 115.700 0.230 0.000 2.568 52 S HA 0.206 4.676 4.470 0.000 0.000 0.282 52 S C 1.011 175.794 174.600 0.304 0.000 1.338 52 S CA -0.119 58.205 58.200 0.206 0.000 1.045 52 S CB 0.723 63.993 63.200 0.116 0.000 0.873 52 S HN 0.430 nan 8.310 nan 0.000 0.516 53 A N 4.232 127.155 122.820 0.171 0.000 2.119 53 A HA 0.234 4.554 4.320 0.000 0.000 0.216 53 A C 0.103 177.611 177.584 -0.127 0.000 1.152 53 A CA 0.617 52.656 52.037 0.003 0.000 0.708 53 A CB -0.217 18.663 19.000 -0.201 0.000 0.805 53 A HN 0.807 nan 8.150 nan 0.000 0.460 54 Y N -2.337 118.030 120.300 0.112 0.000 2.567 54 Y HA 0.510 5.060 4.550 0.000 0.000 0.333 54 Y C 1.409 177.238 175.900 -0.119 0.000 1.106 54 Y CA -0.047 58.074 58.100 0.034 0.000 1.157 54 Y CB 1.642 40.095 38.460 -0.011 0.000 1.277 54 Y HN 0.240 nan 8.280 nan 0.000 0.490 55 G N -0.376 108.459 108.800 0.059 0.000 2.175 55 G HA2 -0.269 3.691 3.960 0.000 0.000 0.244 55 G HA3 -0.269 3.691 3.960 0.000 0.000 0.244 55 G C -0.647 174.085 174.900 -0.280 0.000 0.982 55 G CA -0.525 44.479 45.100 -0.160 0.000 0.641 55 G HN 0.547 nan 8.290 nan 0.000 0.527 56 W N 0.379 121.710 121.300 0.052 0.000 2.376 56 W HA 0.675 5.335 4.660 0.000 0.000 0.322 56 W C 0.634 177.175 176.519 0.037 0.000 1.160 56 W CA -0.422 56.946 57.345 0.038 0.000 1.218 56 W CB 1.409 30.884 29.460 0.025 0.000 1.205 56 W HN 0.445 nan 8.180 nan 0.000 0.559 57 A N 3.280 126.277 122.820 0.294 0.000 3.037 57 A HA 0.606 4.926 4.320 0.000 0.000 0.272 57 A C 0.280 177.969 177.584 0.176 0.000 1.723 57 A CA 0.300 52.447 52.037 0.183 0.000 1.413 57 A CB -0.945 18.138 19.000 0.139 0.000 1.112 57 A HN 0.744 nan 8.150 nan 0.000 0.606 58 G N -0.144 108.758 108.800 0.170 0.000 2.601 58 G HA2 0.488 4.448 3.960 0.000 0.000 0.291 58 G HA3 0.488 4.448 3.960 0.000 0.000 0.291 58 G C -2.076 172.884 174.900 0.100 0.000 1.456 58 G CA -0.499 44.674 45.100 0.121 0.000 0.804 58 G HN 0.370 nan 8.290 nan 0.000 0.499 59 D N -1.762 118.685 120.400 0.079 0.000 2.649 59 D HA 0.526 5.166 4.640 0.000 0.000 0.249 59 D C 0.164 176.527 176.300 0.104 0.000 1.112 59 D CA -0.391 53.656 54.000 0.079 0.000 0.850 59 D CB 0.798 41.662 40.800 0.107 0.000 1.399 59 D HN 0.672 nan 8.370 nan 0.000 0.503 60 H N 0.749 119.777 119.070 -0.071 0.000 2.791 60 H HA -0.145 4.411 4.556 0.000 0.000 0.302 60 H C -0.419 174.801 175.328 -0.180 0.000 1.198 60 H CA 0.599 56.504 56.048 -0.238 0.000 1.145 60 H CB -1.319 28.283 29.762 -0.267 0.000 1.385 60 H HN 0.101 nan 8.280 nan 0.000 0.409 61 V N 0.687 120.595 119.914 -0.010 0.000 2.637 61 V HA 0.024 4.144 4.120 0.000 0.000 0.296 61 V C 0.998 177.070 176.094 -0.037 0.000 1.046 61 V CA 0.313 62.587 62.300 -0.044 0.000 1.066 61 V CB 1.236 32.984 31.823 -0.125 0.000 0.968 61 V HN 0.336 nan 8.190 nan 0.000 0.483 62 E N 6.556 126.743 120.200 -0.021 0.000 2.109 62 E HA 0.319 4.669 4.350 0.000 0.000 0.278 62 E C -2.440 174.138 176.600 -0.037 0.000 0.954 62 E CA -1.886 54.526 56.400 0.019 0.000 0.779 62 E CB 1.434 31.188 29.700 0.091 0.000 1.093 62 E HN 0.514 nan 8.360 nan 0.000 0.401 63 P HA -0.035 nan 4.420 nan 0.000 0.267 63 P C 0.743 178.029 177.300 -0.023 0.000 1.200 63 P CA 0.572 63.640 63.100 -0.052 0.000 0.772 63 P CB 0.845 32.540 31.700 -0.010 0.000 0.855 64 G N 1.948 110.724 108.800 -0.039 0.000 2.556 64 G HA2 -0.227 3.733 3.960 0.000 0.000 0.283 64 G HA3 -0.227 3.733 3.960 0.000 0.000 0.283 64 G C -0.732 174.140 174.900 -0.046 0.000 1.177 64 G CA 0.056 45.143 45.100 -0.021 0.000 0.978 64 G HN 0.578 nan 8.290 nan 0.000 0.554 65 V N 1.278 121.200 119.914 0.012 0.000 2.370 65 V HA 0.587 4.707 4.120 0.000 0.000 0.283 65 V C 0.384 176.474 176.094 -0.006 0.000 1.023 65 V CA 0.074 62.384 62.300 0.016 0.000 0.857 65 V CB 1.415 33.347 31.823 0.182 0.000 0.985 65 V HN 0.852 nan 8.190 nan 0.000 0.443 66 S N 4.065 119.722 115.700 -0.071 0.000 2.499 66 S HA 0.591 5.061 4.470 0.000 0.000 0.279 66 S C -0.247 174.235 174.600 -0.196 0.000 1.219 66 S CA -0.517 57.603 58.200 -0.133 0.000 1.062 66 S CB 1.527 64.586 63.200 -0.236 0.000 0.978 66 S HN 0.469 nan 8.310 nan 0.000 0.489 67 V N 5.287 125.117 119.914 -0.140 0.000 2.448 67 V HA 0.517 4.637 4.120 0.000 0.000 0.295 67 V C 0.071 176.112 176.094 -0.089 0.000 1.025 67 V CA -0.659 61.588 62.300 -0.089 0.000 0.859 67 V CB 1.118 32.941 31.823 -0.000 0.000 0.988 67 V HN 0.971 nan 8.190 nan 0.000 0.431 68 M N 3.692 123.241 119.600 -0.085 0.000 2.777 68 M HA 0.978 5.459 4.480 0.000 0.000 0.307 68 M C -0.048 176.268 176.300 0.028 0.000 1.228 68 M CA -0.668 54.646 55.300 0.023 0.000 0.871 68 M CB 1.935 34.558 32.600 0.038 0.000 1.721 68 M HN 0.525 nan 8.290 nan 0.000 0.487 69 A N 0.960 123.810 122.820 0.049 0.000 2.386 69 A HA 0.348 4.668 4.320 0.000 0.000 0.248 69 A C 0.767 178.362 177.584 0.019 0.000 1.082 69 A CA -0.487 51.569 52.037 0.031 0.000 0.789 69 A CB 0.227 19.246 19.000 0.032 0.000 1.025 69 A HN 1.007 nan 8.150 nan 0.000 0.490 70 R N 0.080 120.587 120.500 0.013 0.000 2.148 70 R HA -0.035 4.305 4.340 0.000 0.000 0.227 70 R C 0.528 176.833 176.300 0.008 0.000 1.103 70 R CA 1.605 57.709 56.100 0.007 0.000 0.983 70 R CB -0.190 30.113 30.300 0.005 0.000 0.874 70 R HN 0.845 nan 8.270 nan 0.000 0.451 71 R N -1.571 118.935 120.500 0.010 0.000 2.728 71 R HA 0.210 4.550 4.340 0.000 0.000 0.274 71 R C -0.268 176.038 176.300 0.010 0.000 1.030 71 R CA -0.875 55.230 56.100 0.008 0.000 0.876 71 R CB 0.765 31.069 30.300 0.006 0.000 1.259 71 R HN -0.273 nan 8.270 nan 0.000 0.468 72 K N 0.700 121.104 120.400 0.007 0.000 2.032 72 K HA -0.184 4.136 4.320 0.000 0.000 0.209 72 K C 0.812 177.416 176.600 0.007 0.000 1.048 72 K CA 2.429 58.719 56.287 0.006 0.000 0.927 72 K CB -0.035 32.466 32.500 0.002 0.000 0.712 72 K HN 0.617 nan 8.250 nan 0.000 0.441 73 E N 0.731 120.934 120.200 0.006 0.000 2.267 73 E HA -0.160 4.191 4.350 0.000 0.000 0.197 73 E C 0.969 177.575 176.600 0.010 0.000 0.998 73 E CA 1.257 57.661 56.400 0.007 0.000 0.830 73 E CB 0.062 29.766 29.700 0.006 0.000 0.751 73 E HN 0.464 nan 8.360 nan 0.000 0.491 74 E N 0.213 120.420 120.200 0.012 0.000 2.465 74 E HA 0.000 4.350 4.350 0.000 0.000 0.191 74 E C 1.083 177.695 176.600 0.020 0.000 1.053 74 E CA -0.053 56.356 56.400 0.015 0.000 0.869 74 E CB 0.206 29.915 29.700 0.015 0.000 0.977 74 E HN 0.356 nan 8.360 nan 0.000 0.483 75 E N 0.770 120.981 120.200 0.018 0.000 2.046 75 E HA -0.127 4.224 4.350 0.000 0.000 0.190 75 E C 1.942 178.555 176.600 0.022 0.000 0.982 75 E CA 0.711 57.124 56.400 0.021 0.000 0.800 75 E CB 0.067 29.776 29.700 0.014 0.000 0.756 75 E HN 0.253 nan 8.360 nan 0.000 0.449 76 I N 1.681 122.261 120.570 0.017 0.000 2.127 76 I HA -0.221 3.949 4.170 0.000 0.000 0.241 76 I C -0.684 175.446 176.117 0.023 0.000 1.075 76 I CA 1.136 62.447 61.300 0.017 0.000 1.334 76 I CB -1.261 36.747 38.000 0.013 0.000 1.040 76 I HN 0.139 nan 8.210 nan 0.000 0.405 77 P HA -0.167 nan 4.420 nan 0.000 0.217 77 P C 1.925 179.245 177.300 0.033 0.000 1.151 77 P CA 1.212 64.329 63.100 0.027 0.000 0.828 77 P CB -0.089 31.626 31.700 0.025 0.000 0.788 78 L N -0.999 120.244 121.223 0.034 0.000 2.012 78 L HA -0.130 4.210 4.340 0.000 0.000 0.210 78 L C 2.282 179.181 176.870 0.048 0.000 1.073 78 L CA 2.224 57.089 54.840 0.042 0.000 0.748 78 L CB -1.183 40.903 42.059 0.044 0.000 0.891 78 L HN -0.161 nan 8.230 nan 0.000 0.431 79 M N -1.707 117.920 119.600 0.045 0.000 2.334 79 M HA -0.010 4.470 4.480 0.000 0.000 0.266 79 M C 2.062 178.388 176.300 0.043 0.000 1.082 79 M CA 1.327 56.656 55.300 0.049 0.000 1.141 79 M CB -1.226 31.399 32.600 0.041 0.000 1.380 79 M HN 0.261 nan 8.290 nan 0.000 0.440 80 T N 0.844 115.419 114.554 0.034 0.000 2.894 80 T HA 0.122 4.473 4.350 0.000 0.000 0.258 80 T C 1.967 176.684 174.700 0.029 0.000 1.043 80 T CA 0.798 62.915 62.100 0.028 0.000 1.141 80 T CB 0.025 68.907 68.868 0.024 0.000 0.873 80 T HN 0.270 nan 8.240 nan 0.000 0.449 81 L N 0.763 122.008 121.223 0.036 0.000 2.375 81 L HA 0.185 4.525 4.340 0.000 0.000 0.215 81 L C 0.869 177.770 176.870 0.052 0.000 1.108 81 L CA 0.123 54.989 54.840 0.042 0.000 0.830 81 L CB -0.227 41.862 42.059 0.050 0.000 0.959 81 L HN 0.036 nan 8.230 nan 0.000 0.457 82 S N 0.050 115.782 115.700 0.054 0.000 2.498 82 S HA 0.154 4.624 4.470 0.000 0.000 0.281 82 S C -0.099 174.535 174.600 0.057 0.000 1.265 82 S CA -0.394 57.844 58.200 0.063 0.000 1.071 82 S CB 0.350 63.588 63.200 0.063 0.000 0.894 82 S HN 0.200 nan 8.310 nan 0.000 0.491 83 C N 3.880 123.217 119.300 0.062 0.000 2.493 83 C HA 0.499 4.959 4.460 0.000 0.000 0.326 83 C C 0.641 175.669 174.990 0.064 0.000 1.200 83 C CA -1.098 57.945 59.018 0.042 0.000 1.739 83 C CB 0.345 28.087 27.740 0.004 0.000 2.300 83 C HN 0.774 nan 8.230 nan 0.000 0.500 84 I N 2.849 123.450 120.570 0.052 0.000 2.742 84 I HA 0.308 4.478 4.170 0.000 0.000 0.287 84 I C 1.396 177.558 176.117 0.075 0.000 1.186 84 I CA 1.919 63.257 61.300 0.064 0.000 1.417 84 I CB -0.060 37.969 38.000 0.048 0.000 1.377 84 I HN 1.108 nan 8.210 nan 0.000 0.556 85 G N 4.344 113.214 108.800 0.116 0.000 2.232 85 G HA2 -0.258 3.702 3.960 0.000 0.000 0.226 85 G HA3 -0.258 3.702 3.960 0.000 0.000 0.226 85 G C 0.244 175.326 174.900 0.304 0.000 0.996 85 G CA -0.343 44.852 45.100 0.158 0.000 0.626 85 G HN 0.656 nan 8.290 nan 0.000 0.509 86 N N 1.393 120.236 118.700 0.237 0.000 2.407 86 N HA 0.324 5.064 4.740 0.000 0.000 0.250 86 N C 0.218 175.853 175.510 0.209 0.000 1.236 86 N CA 0.180 53.376 53.050 0.243 0.000 0.879 86 N CB 0.509 39.104 38.487 0.179 0.000 1.088 86 N HN 0.518 nan 8.380 nan 0.000 0.450 87 E N 1.594 121.881 120.200 0.146 0.000 2.414 87 E HA 0.082 4.433 4.350 0.000 0.000 0.263 87 E C -1.144 175.409 176.600 -0.077 0.000 1.000 87 E CA -0.230 56.137 56.400 -0.055 0.000 0.914 87 E CB 0.592 30.271 29.700 -0.035 0.000 0.948 87 E HN 0.151 nan 8.360 nan 0.000 0.444 88 V N 6.128 125.934 119.914 -0.181 0.000 2.588 88 V HA 0.428 4.548 4.120 0.000 0.000 0.304 88 V C -0.357 175.723 176.094 -0.024 0.000 1.042 88 V CA -0.721 61.525 62.300 -0.091 0.000 0.877 88 V CB 1.539 33.277 31.823 -0.142 0.000 0.996 88 V HN 0.548 nan 8.190 nan 0.000 0.425 89 I N 3.976 124.572 120.570 0.042 0.000 2.498 89 I HA 0.441 4.611 4.170 0.000 0.000 0.290 89 I C -0.219 175.945 176.117 0.078 0.000 1.032 89 I CA -0.807 60.531 61.300 0.063 0.000 1.073 89 I CB 2.143 40.149 38.000 0.010 0.000 1.251 89 I HN 0.286 nan 8.210 nan 0.000 0.426 90 V N 6.718 126.669 119.914 0.062 0.000 2.521 90 V HA 0.121 4.241 4.120 0.000 0.000 0.286 90 V C 0.877 176.955 176.094 -0.027 0.000 1.034 90 V CA 0.086 62.373 62.300 -0.023 0.000 1.045 90 V CB 1.034 32.764 31.823 -0.155 0.000 0.974 90 V HN 0.710 nan 8.190 nan 0.000 0.480 91 M N 3.296 122.882 119.600 -0.024 0.000 2.306 91 M HA 0.228 4.708 4.480 0.000 0.000 0.292 91 M C 0.457 176.741 176.300 -0.027 0.000 1.018 91 M CA 0.282 55.569 55.300 -0.020 0.000 1.007 91 M CB 0.317 32.911 32.600 -0.009 0.000 1.510 91 M HN 0.847 nan 8.290 nan 0.000 0.537 92 S N -1.540 114.138 115.700 -0.037 0.000 2.656 92 S HA 0.854 5.324 4.470 0.000 0.000 0.273 92 S C 0.143 174.712 174.600 -0.050 0.000 1.168 92 S CA 0.002 58.179 58.200 -0.037 0.000 0.817 92 S CB 1.783 64.965 63.200 -0.030 0.000 1.146 92 S HN 0.599 nan 8.310 nan 0.000 0.475 93 G N 1.181 109.955 108.800 -0.044 0.000 2.693 93 G HA2 -0.153 3.807 3.960 0.000 0.000 0.226 93 G HA3 -0.153 3.807 3.960 0.000 0.000 0.226 93 G C -0.163 174.705 174.900 -0.053 0.000 1.354 93 G CA 0.348 45.419 45.100 -0.048 0.000 0.873 93 G HN 0.788 nan 8.290 nan 0.000 0.562 94 D N 0.335 120.702 120.400 -0.056 0.000 2.269 94 D HA 0.164 4.804 4.640 0.000 0.000 0.208 94 D C 2.237 178.496 176.300 -0.068 0.000 0.963 94 D CA 1.517 55.485 54.000 -0.053 0.000 0.864 94 D CB -0.190 40.583 40.800 -0.045 0.000 0.936 94 D HN 0.922 nan 8.370 nan 0.000 0.505 95 A N 0.426 123.187 122.820 -0.098 0.000 2.460 95 A HA 0.054 4.374 4.320 0.000 0.000 0.258 95 A C 0.878 178.391 177.584 -0.119 0.000 1.300 95 A CA -0.373 51.587 52.037 -0.129 0.000 0.913 95 A CB -0.222 18.650 19.000 -0.215 0.000 1.031 95 A HN -0.061 nan 8.150 nan 0.000 0.512 96 K N 0.172 120.522 120.400 -0.083 0.000 2.511 96 K HA 0.225 4.545 4.320 0.000 0.000 0.280 96 K C 1.308 177.878 176.600 -0.050 0.000 1.008 96 K CA 1.272 57.522 56.287 -0.062 0.000 1.050 96 K CB -0.087 32.386 32.500 -0.045 0.000 0.889 96 K HN 0.786 nan 8.250 nan 0.000 0.484 97 G N 2.119 110.895 108.800 -0.039 0.000 2.241 97 G HA2 -0.260 3.700 3.960 0.000 0.000 0.244 97 G HA3 -0.260 3.700 3.960 0.000 0.000 0.244 97 G C -0.005 174.884 174.900 -0.019 0.000 0.998 97 G CA 0.210 45.295 45.100 -0.025 0.000 0.621 97 G HN 0.635 nan 8.290 nan 0.000 0.519 98 S N 1.153 116.831 115.700 -0.037 0.000 2.562 98 S HA 0.529 4.999 4.470 0.000 0.000 0.281 98 S C 0.622 175.271 174.600 0.081 0.000 1.333 98 S CA 0.049 58.242 58.200 -0.012 0.000 1.052 98 S CB 0.778 63.914 63.200 -0.106 0.000 0.884 98 S HN 0.527 nan 8.310 nan 0.000 0.506 99 R N 1.077 121.639 120.500 0.103 0.000 2.562 99 R HA 0.673 5.013 4.340 0.000 0.000 0.298 99 R C 0.399 176.691 176.300 -0.012 0.000 0.961 99 R CA -0.585 55.534 56.100 0.032 0.000 0.881 99 R CB 1.898 32.141 30.300 -0.096 0.000 1.159 99 R HN 0.721 nan 8.270 nan 0.000 0.450 100 G N 1.425 110.047 108.800 -0.296 0.000 3.135 100 G HA2 0.699 4.659 3.960 0.000 0.000 0.278 100 G HA3 0.699 4.659 3.960 0.000 0.000 0.278 100 G C -1.499 172.873 174.900 -0.879 0.000 1.302 100 G CA -0.512 44.175 45.100 -0.689 0.000 0.880 100 G HN 0.334 nan 8.290 nan 0.000 0.574 101 F N -0.730 119.083 119.950 -0.228 0.000 2.578 101 F HA 0.468 4.995 4.527 0.000 0.000 0.311 101 F C 0.159 175.901 175.800 -0.097 0.000 1.094 101 F CA -0.883 57.065 58.000 -0.088 0.000 0.923 101 F CB 2.532 41.528 39.000 -0.008 0.000 1.230 101 F HN 0.219 nan 8.300 nan 0.000 0.450 102 V N 1.763 121.766 119.914 0.149 0.000 2.529 102 V HA 0.067 4.188 4.120 0.000 0.000 0.292 102 V C 0.923 177.082 176.094 0.108 0.000 1.028 102 V CA 0.759 63.114 62.300 0.092 0.000 1.074 102 V CB 0.922 32.798 31.823 0.088 0.000 0.958 102 V HN 1.035 nan 8.190 nan 0.000 0.481 103 T N 0.864 115.466 114.554 0.080 0.000 3.015 103 T HA 0.495 4.845 4.350 0.000 0.000 0.250 103 T C 0.694 175.428 174.700 0.058 0.000 1.057 103 T CA 0.474 62.613 62.100 0.065 0.000 1.066 103 T CB 0.560 69.465 68.868 0.060 0.000 0.959 103 T HN 1.173 nan 8.240 nan 0.000 0.488 104 G N 0.727 109.568 108.800 0.070 0.000 2.320 104 G HA2 0.504 4.464 3.960 0.000 0.000 0.296 104 G HA3 0.504 4.464 3.960 0.000 0.000 0.296 104 G C -2.321 172.642 174.900 0.106 0.000 1.306 104 G CA -0.727 44.419 45.100 0.078 0.000 0.836 104 G HN 0.584 nan 8.290 nan 0.000 0.517 105 K N -0.845 119.636 120.400 0.135 0.000 2.568 105 K HA 0.642 4.962 4.320 0.000 0.000 0.273 105 K C -1.958 174.798 176.600 0.260 0.000 0.951 105 K CA -1.061 55.332 56.287 0.177 0.000 0.854 105 K CB 2.305 34.884 32.500 0.133 0.000 1.424 105 K HN 0.791 nan 8.250 nan 0.000 0.427 106 H N 0.374 119.523 119.070 0.132 0.000 2.840 106 H HA 0.365 4.921 4.556 0.000 0.000 0.340 106 H C -0.777 174.588 175.328 0.062 0.000 1.004 106 H CA -0.788 55.341 56.048 0.136 0.000 1.288 106 H CB 1.858 31.706 29.762 0.144 0.000 1.607 106 H HN 0.907 nan 8.280 nan 0.000 0.522 107 G N 1.685 110.541 108.800 0.093 0.000 2.537 107 G HA2 0.454 4.414 3.960 0.000 0.000 0.273 107 G HA3 0.454 4.414 3.960 0.000 0.000 0.273 107 G C 0.679 175.430 174.900 -0.248 0.000 1.189 107 G CA 0.301 45.364 45.100 -0.060 0.000 0.881 107 G HN 1.039 nan 8.290 nan 0.000 0.535 108 G N -0.928 107.767 108.800 -0.175 0.000 4.794 108 G HA2 -0.239 3.721 3.960 0.000 0.000 0.275 108 G HA3 -0.239 3.721 3.960 0.000 0.000 0.275 108 G C 1.650 176.396 174.900 -0.257 0.000 1.648 108 G CA 1.507 46.490 45.100 -0.194 0.000 1.154 108 G HN 1.986 nan 8.290 nan 0.000 0.680 109 V N -1.099 118.555 119.914 -0.433 0.000 2.759 109 V HA 0.188 4.308 4.120 0.000 0.000 0.256 109 V C 1.057 176.907 176.094 -0.407 0.000 1.080 109 V CA 1.918 63.935 62.300 -0.472 0.000 1.101 109 V CB -0.895 30.480 31.823 -0.746 0.000 0.698 109 V HN 1.358 nan 8.190 nan 0.000 0.477 110 N N 1.053 119.551 118.700 -0.336 0.000 2.725 110 N HA -0.177 4.563 4.740 0.000 0.000 0.256 110 N C -0.372 175.186 175.510 0.080 0.000 1.087 110 N CA 1.105 54.095 53.050 -0.099 0.000 0.690 110 N CB -2.143 36.321 38.487 -0.038 0.000 0.891 110 N HN 0.912 nan 8.380 nan 0.000 0.553 111 H N -1.191 117.874 119.070 -0.009 0.000 2.472 111 H HA 0.546 5.103 4.556 0.000 0.000 0.338 111 H C 0.072 175.442 175.328 0.069 0.000 1.133 111 H CA -1.077 54.991 56.048 0.033 0.000 1.216 111 H CB 1.609 31.401 29.762 0.049 0.000 1.497 111 H HN -0.076 nan 8.280 nan 0.000 0.500 112 V N 4.920 124.938 119.914 0.174 0.000 2.481 112 V HA 0.184 4.304 4.120 0.000 0.000 0.286 112 V C 0.014 176.166 176.094 0.097 0.000 1.042 112 V CA -0.588 61.785 62.300 0.122 0.000 0.928 112 V CB 1.346 33.218 31.823 0.082 0.000 0.986 112 V HN 0.494 nan 8.190 nan 0.000 0.462 113 L N 5.218 126.497 121.223 0.094 0.000 2.322 113 L HA 0.718 5.058 4.340 0.000 0.000 0.281 113 L C -0.814 176.078 176.870 0.038 0.000 1.014 113 L CA -0.675 54.209 54.840 0.073 0.000 0.815 113 L CB 1.835 43.952 42.059 0.097 0.000 1.247 113 L HN 0.342 nan 8.230 nan 0.000 0.421 114 V N 1.091 121.005 119.914 -0.001 0.000 2.709 114 V HA 0.282 4.402 4.120 0.000 0.000 0.308 114 V C -0.869 175.144 176.094 -0.135 0.000 1.062 114 V CA -0.746 61.492 62.300 -0.104 0.000 0.901 114 V CB 2.019 33.708 31.823 -0.224 0.000 1.003 114 V HN 0.688 nan 8.190 nan 0.000 0.425 115 H N 3.808 122.742 119.070 -0.227 0.000 2.552 115 H HA 0.683 5.239 4.556 0.000 0.000 0.311 115 H C -1.388 173.741 175.328 -0.332 0.000 1.071 115 H CA -0.235 55.728 56.048 -0.143 0.000 1.307 115 H CB 0.681 30.448 29.762 0.008 0.000 1.416 115 H HN 0.436 nan 8.280 nan 0.000 0.464 116 F N 1.814 121.461 119.950 -0.504 0.000 2.556 116 F HA 0.480 5.007 4.527 0.000 0.000 0.327 116 F C 0.826 176.293 175.800 -0.555 0.000 1.059 116 F CA -0.414 57.359 58.000 -0.379 0.000 0.953 116 F CB 0.830 39.709 39.000 -0.200 0.000 1.227 116 F HN 0.667 nan 8.300 nan 0.000 0.478 117 E N 0.375 120.574 120.200 -0.002 0.000 2.418 117 E HA 0.034 4.384 4.350 0.000 0.000 0.261 117 E C 1.009 177.624 176.600 0.024 0.000 1.070 117 E CA 0.148 56.572 56.400 0.040 0.000 0.931 117 E CB 0.105 29.872 29.700 0.112 0.000 0.954 117 E HN 0.879 nan 8.360 nan 0.000 0.439 118 E N 0.310 120.539 120.200 0.049 0.000 2.118 118 E HA -0.236 4.114 4.350 0.000 0.000 0.195 118 E C 1.785 178.412 176.600 0.046 0.000 0.992 118 E CA 1.515 57.947 56.400 0.054 0.000 0.804 118 E CB 0.173 29.917 29.700 0.074 0.000 0.741 118 E HN 0.728 nan 8.360 nan 0.000 0.458 119 E N 0.129 120.352 120.200 0.039 0.000 2.153 119 E HA -0.149 4.201 4.350 0.000 0.000 0.194 119 E C 2.220 178.822 176.600 0.003 0.000 0.988 119 E CA 0.787 57.201 56.400 0.024 0.000 0.811 119 E CB -0.438 29.276 29.700 0.023 0.000 0.746 119 E HN 0.215 nan 8.360 nan 0.000 0.466 120 V N 1.970 121.877 119.914 -0.012 0.000 2.427 120 V HA -0.199 3.921 4.120 0.000 0.000 0.248 120 V C 2.591 178.634 176.094 -0.085 0.000 1.051 120 V CA 1.153 63.407 62.300 -0.078 0.000 1.048 120 V CB -0.557 31.184 31.823 -0.136 0.000 0.666 120 V HN 0.182 nan 8.190 nan 0.000 0.456 121 L N 0.542 121.751 121.223 -0.023 0.000 2.042 121 L HA -0.151 4.189 4.340 0.000 0.000 0.210 121 L C 2.586 179.525 176.870 0.115 0.000 1.076 121 L CA 1.861 56.711 54.840 0.016 0.000 0.749 121 L CB -1.145 40.969 42.059 0.091 0.000 0.893 121 L HN 0.499 nan 8.230 nan 0.000 0.432 122 G N -0.296 108.569 108.800 0.108 0.000 2.470 122 G HA2 -0.201 3.759 3.960 0.000 0.000 0.220 122 G HA3 -0.201 3.759 3.960 0.000 0.000 0.220 122 G C 1.615 176.539 174.900 0.040 0.000 1.121 122 G CA 0.325 45.480 45.100 0.090 0.000 0.766 122 G HN 0.359 nan 8.290 nan 0.000 0.553 123 K N -0.501 119.896 120.400 -0.006 0.000 2.379 123 K HA 0.262 4.582 4.320 0.000 0.000 0.194 123 K C 0.553 177.120 176.600 -0.055 0.000 1.031 123 K CA -0.250 56.015 56.287 -0.036 0.000 1.037 123 K CB 0.270 32.731 32.500 -0.064 0.000 0.824 123 K HN 0.252 nan 8.250 nan 0.000 0.516 124 L N 1.164 122.348 121.223 -0.065 0.000 2.439 124 L HA 0.260 4.601 4.340 0.000 0.000 0.261 124 L C -0.161 176.684 176.870 -0.042 0.000 1.153 124 L CA -0.557 54.222 54.840 -0.101 0.000 0.808 124 L CB 0.586 42.545 42.059 -0.166 0.000 1.126 124 L HN 0.015 nan 8.230 nan 0.000 0.460 125 M N 1.260 120.828 119.600 -0.054 0.000 2.501 125 M HA 0.408 4.888 4.480 0.000 0.000 0.293 125 M C -1.054 175.220 176.300 -0.043 0.000 1.192 125 M CA -0.525 54.757 55.300 -0.030 0.000 0.886 125 M CB 1.918 34.503 32.600 -0.025 0.000 1.710 125 M HN 0.115 nan 8.290 nan 0.000 0.457 126 V N 4.784 124.678 119.914 -0.033 0.000 2.694 126 V HA 0.389 4.509 4.120 0.000 0.000 0.306 126 V C 1.306 177.379 176.094 -0.035 0.000 1.054 126 V CA 1.841 64.117 62.300 -0.040 0.000 1.161 126 V CB 0.144 31.949 31.823 -0.031 0.000 0.916 126 V HN 1.192 nan 8.190 nan 0.000 0.490 127 G N 3.640 112.417 108.800 -0.039 0.000 2.234 127 G HA2 -0.192 3.768 3.960 0.000 0.000 0.235 127 G HA3 -0.192 3.768 3.960 0.000 0.000 0.235 127 G C -0.044 174.837 174.900 -0.032 0.000 0.997 127 G CA 0.008 45.089 45.100 -0.031 0.000 0.623 127 G HN 0.690 nan 8.290 nan 0.000 0.514 128 D N 1.772 122.147 120.400 -0.041 0.000 2.488 128 D HA 0.320 4.960 4.640 0.000 0.000 0.238 128 D C 0.876 177.156 176.300 -0.034 0.000 1.138 128 D CA 0.500 54.473 54.000 -0.045 0.000 0.873 128 D CB 0.591 41.349 40.800 -0.069 0.000 1.183 128 D HN 0.402 nan 8.370 nan 0.000 0.458 129 K N 2.011 122.395 120.400 -0.027 0.000 2.350 129 K HA 0.265 4.585 4.320 0.000 0.000 0.279 129 K C -0.114 176.483 176.600 -0.005 0.000 1.027 129 K CA -0.281 55.997 56.287 -0.014 0.000 0.969 129 K CB 1.034 33.526 32.500 -0.013 0.000 0.954 129 K HN 0.290 nan 8.250 nan 0.000 0.474 130 I N 3.988 124.564 120.570 0.010 0.000 2.498 130 I HA 0.248 4.418 4.170 0.000 0.000 0.290 130 I C -0.769 175.367 176.117 0.031 0.000 1.032 130 I CA -0.957 60.364 61.300 0.035 0.000 1.073 130 I CB 1.481 39.514 38.000 0.055 0.000 1.251 130 I HN 0.459 nan 8.210 nan 0.000 0.426 131 L N 7.929 129.172 121.223 0.034 0.000 2.305 131 L HA 0.610 4.950 4.340 0.000 0.000 0.284 131 L C -0.937 175.949 176.870 0.027 0.000 1.013 131 L CA -0.000 54.855 54.840 0.024 0.000 0.819 131 L CB 1.083 43.150 42.059 0.013 0.000 1.227 131 L HN 0.394 nan 8.230 nan 0.000 0.417 132 I N 4.993 125.581 120.570 0.029 0.000 2.312 132 I HA 0.301 4.471 4.170 0.000 0.000 0.290 132 I C 0.111 176.252 176.117 0.040 0.000 1.008 132 I CA -0.504 60.817 61.300 0.034 0.000 1.226 132 I CB 1.085 39.112 38.000 0.044 0.000 1.371 132 I HN 0.525 nan 8.210 nan 0.000 0.468 133 K N 6.163 126.586 120.400 0.038 0.000 2.111 133 K HA 0.382 4.702 4.320 0.000 0.000 0.249 133 K C 0.083 176.746 176.600 0.105 0.000 1.157 133 K CA -0.280 56.032 56.287 0.042 0.000 1.048 133 K CB 0.384 32.888 32.500 0.007 0.000 1.498 133 K HN 0.694 nan 8.250 nan 0.000 0.344 134 A N 2.469 125.356 122.820 0.111 0.000 2.440 134 A HA 0.328 4.648 4.320 0.000 0.000 0.251 134 A C -1.115 176.631 177.584 0.269 0.000 1.089 134 A CA -0.037 52.094 52.037 0.156 0.000 0.779 134 A CB 0.073 19.136 19.000 0.105 0.000 1.022 134 A HN 0.749 nan 8.150 nan 0.000 0.492 135 W N 1.333 122.642 121.300 0.015 0.000 4.000 135 W HA 0.489 5.150 4.660 0.000 0.000 0.302 135 W C 0.240 176.760 176.519 0.002 0.000 1.206 135 W CA 0.034 57.385 57.345 0.009 0.000 1.286 135 W CB 0.735 30.205 29.460 0.017 0.000 1.234 135 W HN 1.587 nan 8.180 nan 0.000 0.477 136 G N 2.908 111.544 108.800 -0.272 0.000 3.211 136 G HA2 -0.116 3.844 3.960 0.000 0.000 0.202 136 G HA3 -0.116 3.844 3.960 0.000 0.000 0.202 136 G C -0.056 174.703 174.900 -0.235 0.000 1.035 136 G CA -0.610 44.245 45.100 -0.408 0.000 0.846 136 G HN 0.295 nan 8.290 nan 0.000 0.464 137 Q N 0.705 120.437 119.800 -0.113 0.000 2.332 137 Q HA 0.463 4.803 4.340 0.000 0.000 0.263 137 Q C 1.284 177.240 176.000 -0.074 0.000 0.979 137 Q CA 1.250 57.003 55.803 -0.082 0.000 0.885 137 Q CB 1.047 29.766 28.738 -0.032 0.000 1.218 137 Q HN 1.494 nan 8.270 nan 0.000 0.405 138 G N 1.280 110.031 108.800 -0.082 0.000 2.213 138 G HA2 -0.266 3.694 3.960 0.000 0.000 0.226 138 G HA3 -0.266 3.694 3.960 0.000 0.000 0.226 138 G C -0.100 174.739 174.900 -0.102 0.000 0.992 138 G CA -0.001 45.059 45.100 -0.067 0.000 0.632 138 G HN 0.480 nan 8.290 nan 0.000 0.511 139 L N 1.391 122.512 121.223 -0.170 0.000 2.525 139 L HA 0.579 4.919 4.340 0.000 0.000 0.278 139 L C 0.359 177.120 176.870 -0.181 0.000 1.218 139 L CA 0.769 55.479 54.840 -0.217 0.000 0.878 139 L CB 0.412 42.262 42.059 -0.349 0.000 1.127 139 L HN 0.257 nan 8.230 nan 0.000 0.492 140 K N 5.174 125.487 120.400 -0.145 0.000 2.464 140 K HA 0.475 4.795 4.320 0.000 0.000 0.253 140 K C -1.371 175.183 176.600 -0.077 0.000 0.933 140 K CA -0.714 55.513 56.287 -0.100 0.000 0.801 140 K CB 1.693 34.160 32.500 -0.056 0.000 1.271 140 K HN 0.503 nan 8.250 nan 0.000 0.430 141 L N 5.332 126.532 121.223 -0.038 0.000 2.312 141 L HA 0.194 4.534 4.340 0.000 0.000 0.287 141 L C 1.225 178.117 176.870 0.038 0.000 1.091 141 L CA -0.229 54.640 54.840 0.049 0.000 0.846 141 L CB 0.174 42.319 42.059 0.144 0.000 1.219 141 L HN 0.619 nan 8.230 nan 0.000 0.439 142 L N 1.940 123.169 121.223 0.011 0.000 2.131 142 L HA -0.142 4.199 4.340 0.000 0.000 0.210 142 L C 1.375 178.204 176.870 -0.069 0.000 1.092 142 L CA 1.041 55.869 54.840 -0.020 0.000 0.759 142 L CB -0.142 41.909 42.059 -0.013 0.000 0.903 142 L HN 0.689 nan 8.230 nan 0.000 0.435 143 D N -1.729 118.584 120.400 -0.144 0.000 2.340 143 D HA 0.013 4.653 4.640 0.000 0.000 0.220 143 D C 0.432 176.384 176.300 -0.580 0.000 1.039 143 D CA 0.639 54.424 54.000 -0.358 0.000 0.866 143 D CB 0.230 40.749 40.800 -0.468 0.000 0.913 143 D HN 0.410 nan 8.370 nan 0.000 0.523 144 H N 0.244 119.317 119.070 0.005 0.000 2.380 144 H HA 0.164 4.720 4.556 0.000 0.000 0.231 144 H C -1.757 173.565 175.328 -0.009 0.000 1.415 144 H CA -1.217 54.832 56.048 0.001 0.000 1.433 144 H CB 1.508 31.275 29.762 0.009 0.000 1.544 144 H HN -0.003 nan 8.280 nan 0.000 0.503 145 P HA -0.068 nan 4.420 nan 0.000 0.223 145 P C 0.629 177.947 177.300 0.030 0.000 1.151 145 P CA 0.824 63.941 63.100 0.028 0.000 0.787 145 P CB 0.601 32.306 31.700 0.008 0.000 0.788 146 D N -0.566 119.859 120.400 0.042 0.000 2.339 146 D HA 0.065 4.705 4.640 0.000 0.000 0.217 146 D C 0.230 176.537 176.300 0.011 0.000 1.050 146 D CA 0.242 54.256 54.000 0.024 0.000 0.856 146 D CB 0.522 41.337 40.800 0.024 0.000 0.922 146 D HN 0.055 nan 8.370 nan 0.000 0.518 147 V N 2.675 122.604 119.914 0.026 0.000 2.333 147 V HA 0.138 4.258 4.120 0.000 0.000 0.274 147 V C 0.271 176.347 176.094 -0.030 0.000 1.028 147 V CA -0.725 61.572 62.300 -0.004 0.000 0.851 147 V CB 1.405 33.228 31.823 0.001 0.000 1.000 147 V HN -0.166 nan 8.190 nan 0.000 0.456 148 K N 4.197 124.557 120.400 -0.066 0.000 2.172 148 K HA 0.678 4.998 4.320 0.000 0.000 0.276 148 K C -0.566 175.967 176.600 -0.112 0.000 1.013 148 K CA -0.468 55.757 56.287 -0.104 0.000 0.913 148 K CB 2.242 34.649 32.500 -0.154 0.000 1.055 148 K HN 0.373 nan 8.250 nan 0.000 0.461 149 V N 3.937 123.760 119.914 -0.151 0.000 2.864 149 V HA 0.634 4.754 4.120 0.000 0.000 0.314 149 V C -0.056 175.921 176.094 -0.195 0.000 1.073 149 V CA -0.857 61.322 62.300 -0.201 0.000 0.956 149 V CB 1.750 33.352 31.823 -0.368 0.000 1.023 149 V HN 0.947 nan 8.190 nan 0.000 0.435 150 M N 1.449 120.945 119.600 -0.173 0.000 2.895 150 M HA 0.554 5.035 4.480 0.000 0.000 0.271 150 M C -0.422 175.818 176.300 -0.099 0.000 1.174 150 M CA -0.695 54.525 55.300 -0.134 0.000 0.816 150 M CB 1.973 34.512 32.600 -0.101 0.000 1.647 150 M HN 0.435 nan 8.290 nan 0.000 0.506 151 N N -0.030 118.625 118.700 -0.075 0.000 2.713 151 N HA -0.164 4.576 4.740 0.000 0.000 0.251 151 N C -1.015 174.474 175.510 -0.036 0.000 1.117 151 N CA 1.543 54.572 53.050 -0.035 0.000 0.770 151 N CB -1.230 37.255 38.487 -0.003 0.000 1.137 151 N HN 0.778 nan 8.380 nan 0.000 0.566 152 I N 0.126 120.644 120.570 -0.087 0.000 2.569 152 I HA 0.147 4.318 4.170 0.000 0.000 0.290 152 I C -0.438 175.588 176.117 -0.152 0.000 1.088 152 I CA -0.723 60.534 61.300 -0.072 0.000 1.047 152 I CB 1.580 39.572 38.000 -0.013 0.000 1.237 152 I HN -0.093 nan 8.210 nan 0.000 0.421 153 D N 8.806 129.150 120.400 -0.093 0.000 2.487 153 D HA 0.038 4.678 4.640 0.000 0.000 0.243 153 D C -1.839 174.311 176.300 -0.250 0.000 1.154 153 D CA -0.948 52.959 54.000 -0.154 0.000 0.876 153 D CB 1.793 42.624 40.800 0.052 0.000 1.161 153 D HN 0.306 nan 8.370 nan 0.000 0.478 154 P HA -0.112 nan 4.420 nan 0.000 0.218 154 P C 0.670 177.880 177.300 -0.149 0.000 1.148 154 P CA 0.801 63.642 63.100 -0.432 0.000 0.822 154 P CB 0.341 31.585 31.700 -0.760 0.000 0.784 155 D N -0.986 119.381 120.400 -0.056 0.000 2.117 155 D HA -0.116 4.524 4.640 0.000 0.000 0.198 155 D C 1.835 178.120 176.300 -0.025 0.000 0.982 155 D CA 0.835 54.869 54.000 0.057 0.000 0.828 155 D CB -0.809 40.118 40.800 0.211 0.000 0.967 155 D HN 0.051 nan 8.370 nan 0.000 0.464 156 L N 0.111 121.325 121.223 -0.016 0.000 2.056 156 L HA -0.080 4.261 4.340 0.000 0.000 0.207 156 L C 2.056 178.850 176.870 -0.127 0.000 1.078 156 L CA 1.315 56.109 54.840 -0.077 0.000 0.749 156 L CB -0.899 41.140 42.059 -0.034 0.000 0.901 156 L HN -0.066 nan 8.230 nan 0.000 0.433 157 F N 1.031 120.854 119.950 -0.210 0.000 2.120 157 F HA -0.275 4.252 4.527 0.000 0.000 0.300 157 F C 2.306 177.944 175.800 -0.270 0.000 1.095 157 F CA 2.209 60.079 58.000 -0.217 0.000 1.249 157 F CB -0.291 38.588 39.000 -0.202 0.000 0.995 157 F HN 0.281 nan 8.300 nan 0.000 0.480 158 E N -0.343 119.675 120.200 -0.304 0.000 2.338 158 E HA -0.177 4.173 4.350 0.000 0.000 0.197 158 E C 1.576 177.848 176.600 -0.546 0.000 1.007 158 E CA 0.966 56.985 56.400 -0.634 0.000 0.849 158 E CB -0.097 29.116 29.700 -0.811 0.000 0.774 158 E HN 0.476 nan 8.360 nan 0.000 0.506 159 K N 0.107 120.239 120.400 -0.445 0.000 2.374 159 K HA 0.149 4.469 4.320 0.000 0.000 0.196 159 K C 1.271 177.443 176.600 -0.713 0.000 1.023 159 K CA -0.069 55.935 56.287 -0.472 0.000 1.103 159 K CB 0.484 32.691 32.500 -0.488 0.000 0.848 159 K HN 0.093 nan 8.250 nan 0.000 0.528 160 L N 0.165 121.018 121.223 -0.617 0.000 2.610 160 L HA 0.046 4.386 4.340 0.000 0.000 0.232 160 L C 1.061 177.747 176.870 -0.307 0.000 1.149 160 L CA 0.531 55.042 54.840 -0.548 0.000 0.872 160 L CB -0.236 41.580 42.059 -0.404 0.000 0.992 160 L HN 0.466 nan 8.230 nan 0.000 0.447 161 G N 0.694 109.345 108.800 -0.248 0.000 2.143 161 G HA2 -0.281 3.679 3.960 0.000 0.000 0.249 161 G HA3 -0.281 3.679 3.960 0.000 0.000 0.249 161 G C 0.258 175.085 174.900 -0.121 0.000 0.981 161 G CA -0.264 44.761 45.100 -0.125 0.000 0.665 161 G HN 0.286 nan 8.290 nan 0.000 0.528 162 I N 0.767 121.218 120.570 -0.199 0.000 2.588 162 I HA 0.278 4.449 4.170 0.000 0.000 0.283 162 I C 0.707 176.772 176.117 -0.086 0.000 1.119 162 I CA 0.490 61.688 61.300 -0.170 0.000 1.419 162 I CB 0.888 38.691 38.000 -0.328 0.000 1.394 162 I HN 0.173 nan 8.210 nan 0.000 0.562 163 Q N 5.499 125.290 119.800 -0.015 0.000 2.321 163 Q HA 0.305 4.646 4.340 0.000 0.000 0.270 163 Q C -0.905 175.141 176.000 0.077 0.000 1.032 163 Q CA -0.691 55.119 55.803 0.012 0.000 0.784 163 Q CB 2.590 31.311 28.738 -0.028 0.000 1.264 163 Q HN 0.495 nan 8.270 nan 0.000 0.448 164 E N 3.052 123.290 120.200 0.063 0.000 2.152 164 E HA 0.196 4.546 4.350 0.000 0.000 0.285 164 E C -1.190 175.470 176.600 0.101 0.000 1.043 164 E CA -0.137 56.320 56.400 0.094 0.000 0.839 164 E CB 0.696 30.471 29.700 0.125 0.000 1.069 164 E HN 0.273 nan 8.360 nan 0.000 0.399 165 K N 4.258 124.747 120.400 0.149 0.000 2.601 165 K HA 0.184 4.504 4.320 0.000 0.000 0.249 165 K C -0.904 175.772 176.600 0.125 0.000 0.966 165 K CA -0.588 55.765 56.287 0.110 0.000 0.827 165 K CB 0.739 33.268 32.500 0.048 0.000 1.178 165 K HN 0.564 nan 8.250 nan 0.000 0.437 166 N N 2.705 121.457 118.700 0.085 0.000 2.740 166 N HA -0.201 4.539 4.740 0.000 0.000 0.248 166 N C 0.412 175.972 175.510 0.084 0.000 1.062 166 N CA 1.493 54.587 53.050 0.073 0.000 0.704 166 N CB -1.135 37.390 38.487 0.063 0.000 0.968 166 N HN 1.125 nan 8.380 nan 0.000 0.547 167 G N -1.227 107.642 108.800 0.116 0.000 2.168 167 G HA2 -0.362 3.598 3.960 0.000 0.000 0.263 167 G HA3 -0.362 3.598 3.960 0.000 0.000 0.263 167 G C 0.013 174.992 174.900 0.132 0.000 0.977 167 G CA 1.163 46.363 45.100 0.167 0.000 0.659 167 G HN 0.578 nan 8.290 nan 0.000 0.533 168 K N -0.415 120.019 120.400 0.057 0.000 2.267 168 K HA 0.724 5.044 4.320 0.000 0.000 0.246 168 K C -0.149 176.382 176.600 -0.115 0.000 0.954 168 K CA -0.996 55.248 56.287 -0.072 0.000 0.824 168 K CB 2.022 34.441 32.500 -0.135 0.000 1.167 168 K HN 0.144 nan 8.250 nan 0.000 0.431 169 I N 3.052 123.489 120.570 -0.222 0.000 2.330 169 I HA 0.186 4.356 4.170 0.000 0.000 0.289 169 I C -0.113 175.887 176.117 -0.194 0.000 1.001 169 I CA -0.650 60.545 61.300 -0.174 0.000 1.193 169 I CB 0.632 38.499 38.000 -0.222 0.000 1.345 169 I HN 0.373 nan 8.210 nan 0.000 0.461 170 H N 5.926 124.953 119.070 -0.071 0.000 2.517 170 H HA 0.445 5.001 4.556 0.000 0.000 0.317 170 H C -0.755 174.534 175.328 -0.066 0.000 1.080 170 H CA -0.530 55.485 56.048 -0.056 0.000 1.301 170 H CB 2.279 32.014 29.762 -0.046 0.000 1.425 170 H HN 0.236 nan 8.280 nan 0.000 0.471 171 V N 6.251 126.183 119.914 0.031 0.000 2.443 171 V HA 0.193 4.313 4.120 0.000 0.000 0.293 171 V C -2.271 173.822 176.094 -0.001 0.000 1.021 171 V CA -1.963 60.330 62.300 -0.010 0.000 0.848 171 V CB 1.793 33.598 31.823 -0.030 0.000 0.998 171 V HN 0.626 nan 8.190 nan 0.000 0.424 172 P HA 0.303 nan 4.420 nan 0.000 0.271 172 P C -0.715 176.584 177.300 -0.002 0.000 1.220 172 P CA 0.120 63.221 63.100 0.000 0.000 0.768 172 P CB 0.991 32.692 31.700 0.002 0.000 0.848 173 V N 0.979 120.891 119.914 -0.002 0.000 3.114 173 V HA 0.447 4.567 4.120 0.000 0.000 0.308 173 V C 0.821 176.910 176.094 -0.007 0.000 1.168 173 V CA -0.689 61.607 62.300 -0.006 0.000 1.015 173 V CB 1.762 33.577 31.823 -0.013 0.000 1.050 173 V HN 0.308 nan 8.190 nan 0.000 0.433 174 V N -1.228 118.680 119.914 -0.009 0.000 3.506 174 V HA 0.828 4.948 4.120 0.000 0.000 0.263 174 V C 0.713 176.798 176.094 -0.016 0.000 1.203 174 V CA 0.941 63.235 62.300 -0.010 0.000 1.133 174 V CB -0.313 31.505 31.823 -0.008 0.000 0.802 174 V HN 2.147 nan 8.190 nan 0.000 0.459 175 A N -0.207 122.600 122.820 -0.021 0.000 2.605 175 A HA 0.707 5.027 4.320 0.000 0.000 0.294 175 A C -1.095 176.466 177.584 -0.038 0.000 1.062 175 A CA -0.895 51.125 52.037 -0.029 0.000 0.682 175 A CB 1.308 20.289 19.000 -0.031 0.000 1.278 175 A HN 0.253 nan 8.150 nan 0.000 0.410 176 K N 1.349 121.723 120.400 -0.043 0.000 2.358 176 K HA 0.635 4.955 4.320 0.000 0.000 0.260 176 K C -1.377 175.179 176.600 -0.074 0.000 0.956 176 K CA -0.177 56.078 56.287 -0.053 0.000 0.834 176 K CB 1.840 34.316 32.500 -0.040 0.000 1.102 176 K HN 0.565 nan 8.250 nan 0.000 0.431 177 I N 4.984 125.492 120.570 -0.103 0.000 2.378 177 I HA 0.275 4.445 4.170 0.000 0.000 0.291 177 I C -2.252 173.747 176.117 -0.196 0.000 0.992 177 I CA -2.612 58.599 61.300 -0.148 0.000 1.154 177 I CB 1.616 39.516 38.000 -0.166 0.000 1.315 177 I HN 0.285 nan 8.210 nan 0.000 0.448 178 P HA 0.094 nan 4.420 nan 0.000 0.272 178 P C 0.484 177.562 177.300 -0.371 0.000 1.223 178 P CA -0.197 62.726 63.100 -0.296 0.000 0.784 178 P CB 0.926 32.357 31.700 -0.449 0.000 0.923 179 A N 2.988 125.675 122.820 -0.221 0.000 1.915 179 A HA -0.272 4.048 4.320 0.000 0.000 0.220 179 A C 1.906 179.422 177.584 -0.113 0.000 1.198 179 A CA 2.150 54.059 52.037 -0.213 0.000 0.647 179 A CB -1.988 17.182 19.000 0.284 0.000 0.825 179 A HN 0.820 nan 8.150 nan 0.000 0.456 180 H N -2.370 116.705 119.070 0.009 0.000 2.545 180 H HA 0.062 4.618 4.556 0.000 0.000 0.282 180 H C 1.190 176.516 175.328 -0.004 0.000 1.020 180 H CA 1.140 57.195 56.048 0.012 0.000 1.243 180 H CB -0.411 29.348 29.762 -0.005 0.000 1.377 180 H HN 0.374 nan 8.280 nan 0.000 0.581 181 M N 0.764 120.194 119.600 -0.283 0.000 2.561 181 M HA 0.156 4.637 4.480 0.000 0.000 0.238 181 M C 0.115 176.353 176.300 -0.103 0.000 1.131 181 M CA 0.191 55.407 55.300 -0.139 0.000 1.046 181 M CB -0.134 32.343 32.600 -0.205 0.000 1.532 181 M HN 0.168 nan 8.290 nan 0.000 0.497 182 M N -0.423 119.125 119.600 -0.087 0.000 2.264 182 M HA 0.490 4.970 4.480 0.000 0.000 0.352 182 M C 0.949 177.304 176.300 0.092 0.000 1.173 182 M CA -0.138 55.130 55.300 -0.053 0.000 1.075 182 M CB 1.012 33.601 32.600 -0.017 0.000 1.621 182 M HN 0.169 nan 8.290 nan 0.000 0.457 183 G N 0.733 109.576 108.800 0.071 0.000 3.259 183 G HA2 0.179 4.139 3.960 0.000 0.000 0.193 183 G HA3 0.179 4.139 3.960 0.000 0.000 0.193 183 G C -0.503 174.458 174.900 0.102 0.000 1.457 183 G CA -0.245 44.903 45.100 0.079 0.000 0.771 183 G HN 0.591 nan 8.290 nan 0.000 0.765 184 S N 0.402 116.080 115.700 -0.036 0.000 2.626 184 S HA 0.369 4.839 4.470 0.000 0.000 0.303 184 S C 1.379 176.060 174.600 0.137 0.000 1.256 184 S CA 1.766 59.934 58.200 -0.054 0.000 1.069 184 S CB -0.196 62.789 63.200 -0.357 0.000 0.807 184 S HN 2.125 nan 8.310 nan 0.000 0.500 185 G N 4.210 113.090 108.800 0.133 0.000 2.259 185 G HA2 -0.205 3.755 3.960 0.000 0.000 0.217 185 G HA3 -0.205 3.755 3.960 0.000 0.000 0.217 185 G C 0.239 175.171 174.900 0.054 0.000 1.001 185 G CA -0.159 45.030 45.100 0.148 0.000 0.627 185 G HN 0.757 nan 8.290 nan 0.000 0.501 186 I N 1.835 122.466 120.570 0.101 0.000 2.845 186 I HA 0.293 4.463 4.170 0.000 0.000 0.296 186 I C 1.802 177.894 176.117 -0.040 0.000 1.216 186 I CA 2.179 63.469 61.300 -0.016 0.000 1.438 186 I CB 0.502 38.553 38.000 0.085 0.000 1.342 186 I HN 1.170 nan 8.210 nan 0.000 0.577 187 G N 4.030 112.775 108.800 -0.092 0.000 2.213 187 G HA2 -0.215 3.746 3.960 0.000 0.000 0.236 187 G HA3 -0.215 3.746 3.960 0.000 0.000 0.236 187 G C 0.480 175.352 174.900 -0.048 0.000 0.991 187 G CA -0.103 44.964 45.100 -0.055 0.000 0.629 187 G HN 1.051 nan 8.290 nan 0.000 0.517 188 A N 0.497 123.282 122.820 -0.058 0.000 2.555 188 A HA 0.591 4.911 4.320 0.000 0.000 0.233 188 A C 1.769 179.329 177.584 -0.039 0.000 1.060 188 A CA 1.613 53.628 52.037 -0.037 0.000 0.759 188 A CB 0.349 19.330 19.000 -0.032 0.000 0.995 188 A HN 1.455 nan 8.150 nan 0.000 0.506 189 S N 0.589 116.279 115.700 -0.017 0.000 2.382 189 S HA -0.034 4.436 4.470 0.000 0.000 0.228 189 S C 0.928 175.530 174.600 0.004 0.000 1.027 189 S CA 1.654 59.850 58.200 -0.006 0.000 0.991 189 S CB -0.230 62.970 63.200 -0.000 0.000 0.823 189 S HN 1.259 nan 8.310 nan 0.000 0.469 190 S N -0.645 115.053 115.700 -0.003 0.000 2.614 190 S HA 0.421 4.891 4.470 0.000 0.000 0.275 190 S C 0.615 175.203 174.600 -0.020 0.000 1.161 190 S CA -0.116 58.084 58.200 0.001 0.000 0.969 190 S CB 1.579 64.789 63.200 0.018 0.000 1.059 190 S HN 0.413 nan 8.310 nan 0.000 0.482 191 S N 3.601 119.274 115.700 -0.044 0.000 2.500 191 S HA -0.027 4.443 4.470 0.000 0.000 0.239 191 S C 1.763 176.354 174.600 -0.017 0.000 0.989 191 S CA 0.763 58.934 58.200 -0.048 0.000 0.951 191 S CB -0.367 62.786 63.200 -0.077 0.000 0.759 191 S HN 0.937 nan 8.310 nan 0.000 0.523 192 A N 1.653 124.464 122.820 -0.015 0.000 2.119 192 A HA 0.146 4.466 4.320 0.000 0.000 0.217 192 A C 2.132 179.725 177.584 0.015 0.000 1.153 192 A CA 1.119 53.154 52.037 -0.005 0.000 0.692 192 A CB -0.436 18.560 19.000 -0.007 0.000 0.799 192 A HN 0.824 nan 8.150 nan 0.000 0.458 193 S N -2.934 112.779 115.700 0.021 0.000 2.819 193 S HA 0.392 4.862 4.470 0.000 0.000 0.249 193 S C 0.180 174.808 174.600 0.047 0.000 1.030 193 S CA 0.408 58.628 58.200 0.032 0.000 1.052 193 S CB 0.040 63.254 63.200 0.023 0.000 1.017 193 S HN 0.366 nan 8.310 nan 0.000 0.576 194 T N 2.002 116.592 114.554 0.060 0.000 2.769 194 T HA 0.454 4.804 4.350 0.000 0.000 0.306 194 T C -2.351 172.433 174.700 0.141 0.000 1.400 194 T CA -0.561 61.598 62.100 0.098 0.000 1.007 194 T CB 1.639 70.556 68.868 0.081 0.000 1.392 194 T HN 0.361 nan 8.240 nan 0.000 0.500 195 D N 0.885 121.412 120.400 0.213 0.000 2.387 195 D HA 0.516 5.156 4.640 0.000 0.000 0.255 195 D C -0.711 175.799 176.300 0.349 0.000 1.081 195 D CA -0.267 53.886 54.000 0.254 0.000 0.994 195 D CB 0.918 41.856 40.800 0.230 0.000 1.127 195 D HN 0.600 nan 8.370 nan 0.000 0.513 196 Y N -2.417 117.932 120.300 0.082 0.000 2.615 196 Y HA 0.595 5.145 4.550 0.000 0.000 0.341 196 Y C -1.588 174.337 175.900 0.041 0.000 1.089 196 Y CA -1.610 56.540 58.100 0.084 0.000 1.049 196 Y CB 0.765 39.272 38.460 0.078 0.000 1.296 196 Y HN 0.051 nan 8.280 nan 0.000 0.470 197 D N 1.917 122.330 120.400 0.023 0.000 2.177 197 D HA 0.395 5.036 4.640 0.000 0.000 0.247 197 D C -0.378 175.810 176.300 -0.186 0.000 1.063 197 D CA -0.088 53.867 54.000 -0.076 0.000 0.867 197 D CB 1.697 42.512 40.800 0.026 0.000 1.168 197 D HN 0.618 nan 8.370 nan 0.000 0.445 198 I N 2.374 122.825 120.570 -0.199 0.000 2.379 198 I HA 0.074 4.244 4.170 0.000 0.000 0.290 198 I C 1.013 177.094 176.117 -0.060 0.000 1.063 198 I CA -0.205 61.004 61.300 -0.153 0.000 1.351 198 I CB 0.336 38.258 38.000 -0.130 0.000 1.410 198 I HN 0.249 nan 8.210 nan 0.000 0.505 199 M N 5.634 125.216 119.600 -0.031 0.000 3.568 199 M HA 0.587 5.067 4.480 0.000 0.000 0.213 199 M C -0.177 176.155 176.300 0.052 0.000 1.256 199 M CA -0.204 55.108 55.300 0.022 0.000 1.418 199 M CB 0.139 32.754 32.600 0.025 0.000 1.102 199 M HN 0.464 nan 8.290 nan 0.000 0.599 200 A N 0.612 123.479 122.820 0.077 0.000 2.260 200 A HA 0.637 4.957 4.320 0.000 0.000 0.314 200 A C 0.835 178.531 177.584 0.186 0.000 1.257 200 A CA -0.794 51.303 52.037 0.101 0.000 0.871 200 A CB 0.703 19.755 19.000 0.087 0.000 1.166 200 A HN 0.675 nan 8.150 nan 0.000 0.522 201 S N 2.254 118.031 115.700 0.129 0.000 2.406 201 S HA -0.048 4.422 4.470 0.000 0.000 0.228 201 S C 0.600 175.290 174.600 0.150 0.000 1.020 201 S CA 1.179 59.474 58.200 0.159 0.000 0.965 201 S CB -0.263 62.989 63.200 0.086 0.000 0.798 201 S HN 0.818 nan 8.310 nan 0.000 0.488 202 N N 0.319 118.983 118.700 -0.061 0.000 2.242 202 N HA 0.325 5.065 4.740 0.000 0.000 0.292 202 N C -2.579 172.616 175.510 -0.525 0.000 1.125 202 N CA -1.768 51.066 53.050 -0.360 0.000 0.783 202 N CB 2.216 40.588 38.487 -0.191 0.000 1.558 202 N HN -0.182 nan 8.380 nan 0.000 0.472 203 P HA -0.141 nan 4.420 nan 0.000 0.219 203 P C 0.311 177.464 177.300 -0.244 0.000 1.146 203 P CA 1.334 64.112 63.100 -0.537 0.000 0.808 203 P CB 0.411 31.817 31.700 -0.490 0.000 0.779 204 E N 0.020 120.092 120.200 -0.214 0.000 2.153 204 E HA -0.149 4.201 4.350 0.000 0.000 0.194 204 E C 1.678 178.226 176.600 -0.088 0.000 0.988 204 E CA 0.969 57.295 56.400 -0.124 0.000 0.811 204 E CB -0.843 28.793 29.700 -0.106 0.000 0.746 204 E HN 0.272 nan 8.360 nan 0.000 0.466 205 D N 0.002 120.348 120.400 -0.090 0.000 2.311 205 D HA -0.140 4.500 4.640 0.000 0.000 0.212 205 D C 1.180 177.459 176.300 -0.035 0.000 0.972 205 D CA 0.860 54.833 54.000 -0.044 0.000 0.887 205 D CB 0.085 40.869 40.800 -0.027 0.000 0.915 205 D HN 0.272 nan 8.370 nan 0.000 0.497 206 L N -0.863 120.326 121.223 -0.057 0.000 2.667 206 L HA 0.245 4.585 4.340 0.000 0.000 0.232 206 L C 1.413 178.256 176.870 -0.045 0.000 1.138 206 L CA 0.080 54.891 54.840 -0.049 0.000 0.921 206 L CB 0.172 42.203 42.059 -0.046 0.000 1.180 206 L HN -0.013 nan 8.230 nan 0.000 0.487 207 G N 1.232 110.005 108.800 -0.045 0.000 2.153 207 G HA2 -0.249 3.711 3.960 0.000 0.000 0.252 207 G HA3 -0.249 3.711 3.960 0.000 0.000 0.252 207 G C 0.167 175.041 174.900 -0.043 0.000 0.994 207 G CA 0.405 45.482 45.100 -0.039 0.000 0.698 207 G HN 0.317 nan 8.290 nan 0.000 0.521 208 V N -4.499 115.382 119.914 -0.056 0.000 3.074 208 V HA 0.959 5.079 4.120 0.000 0.000 0.314 208 V C 0.976 177.027 176.094 -0.073 0.000 1.117 208 V CA -0.085 62.183 62.300 -0.053 0.000 1.014 208 V CB 1.359 33.158 31.823 -0.040 0.000 1.057 208 V HN 1.218 nan 8.190 nan 0.000 0.438 209 A N 0.441 123.225 122.820 -0.061 0.000 2.030 209 A HA 0.350 4.671 4.320 0.000 0.000 0.215 209 A C 0.638 178.174 177.584 -0.079 0.000 1.164 209 A CA 1.440 53.435 52.037 -0.071 0.000 0.697 209 A CB -0.430 18.540 19.000 -0.050 0.000 0.827 209 A HN 1.022 nan 8.150 nan 0.000 0.457 210 D N -2.506 117.864 120.400 -0.050 0.000 2.609 210 D HA 0.553 5.193 4.640 0.000 0.000 0.239 210 D C -1.815 174.506 176.300 0.035 0.000 1.229 210 D CA -0.308 53.685 54.000 -0.011 0.000 0.808 210 D CB 1.640 42.446 40.800 0.010 0.000 1.448 210 D HN 0.012 nan 8.370 nan 0.000 0.433 211 L N 1.446 122.750 121.223 0.136 0.000 2.438 211 L HA 0.545 4.886 4.340 0.000 0.000 0.270 211 L C -1.114 175.841 176.870 0.141 0.000 0.972 211 L CA -0.345 54.581 54.840 0.143 0.000 0.831 211 L CB 1.602 43.793 42.059 0.219 0.000 1.273 211 L HN 0.312 nan 8.230 nan 0.000 0.405 212 K N 4.666 125.109 120.400 0.072 0.000 2.156 212 K HA 0.586 4.906 4.320 0.000 0.000 0.254 212 K C -1.000 175.617 176.600 0.028 0.000 0.950 212 K CA -0.817 55.507 56.287 0.061 0.000 0.849 212 K CB 1.628 34.152 32.500 0.041 0.000 1.100 212 K HN 0.517 nan 8.250 nan 0.000 0.434 213 L N 1.697 122.940 121.223 0.033 0.000 2.513 213 L HA 0.021 4.361 4.340 0.000 0.000 0.272 213 L C 1.296 178.164 176.870 -0.004 0.000 1.187 213 L CA 0.831 55.673 54.840 0.005 0.000 0.895 213 L CB -0.083 41.987 42.059 0.018 0.000 1.147 213 L HN 1.107 nan 8.230 nan 0.000 0.483 214 G N 1.546 110.337 108.800 -0.015 0.000 2.175 214 G HA2 -0.222 3.738 3.960 0.000 0.000 0.244 214 G HA3 -0.222 3.738 3.960 0.000 0.000 0.244 214 G C 0.047 174.939 174.900 -0.012 0.000 0.982 214 G CA -0.329 44.761 45.100 -0.017 0.000 0.641 214 G HN 0.605 nan 8.290 nan 0.000 0.527 215 D N 0.329 120.722 120.400 -0.012 0.000 2.382 215 D HA 0.475 5.115 4.640 0.000 0.000 0.245 215 D C 0.938 177.235 176.300 -0.006 0.000 1.120 215 D CA 0.103 54.098 54.000 -0.008 0.000 0.890 215 D CB 0.826 41.623 40.800 -0.005 0.000 1.201 215 D HN 0.331 nan 8.370 nan 0.000 0.433 216 I N 2.113 122.684 120.570 0.002 0.000 2.331 216 I HA 0.221 4.391 4.170 0.000 0.000 0.292 216 I C 0.285 176.396 176.117 -0.010 0.000 0.998 216 I CA -0.634 60.666 61.300 0.002 0.000 1.267 216 I CB 1.052 39.060 38.000 0.013 0.000 1.386 216 I HN 0.064 nan 8.210 nan 0.000 0.476 217 V N 2.953 122.856 119.914 -0.019 0.000 3.074 217 V HA 0.962 5.082 4.120 0.000 0.000 0.314 217 V C -0.319 175.756 176.094 -0.031 0.000 1.117 217 V CA -0.829 61.453 62.300 -0.031 0.000 1.014 217 V CB 1.770 33.563 31.823 -0.050 0.000 1.057 217 V HN 0.743 nan 8.190 nan 0.000 0.438 218 A N 2.716 125.512 122.820 -0.039 0.000 2.317 218 A HA 0.895 5.216 4.320 0.000 0.000 0.327 218 A C -0.575 176.973 177.584 -0.060 0.000 1.178 218 A CA -0.728 51.287 52.037 -0.038 0.000 0.817 218 A CB 0.720 19.699 19.000 -0.034 0.000 1.189 218 A HN 0.899 nan 8.150 nan 0.000 0.489 219 I N 2.277 122.816 120.570 -0.052 0.000 2.355 219 I HA 0.202 4.372 4.170 0.000 0.000 0.288 219 I C 0.005 176.083 176.117 -0.065 0.000 0.999 219 I CA -0.193 61.051 61.300 -0.092 0.000 1.163 219 I CB 1.602 39.557 38.000 -0.075 0.000 1.316 219 I HN 0.698 nan 8.210 nan 0.000 0.454 220 Q N 5.329 125.072 119.800 -0.095 0.000 2.286 220 Q HA 0.135 4.475 4.340 0.000 0.000 0.257 220 Q C -0.397 175.584 176.000 -0.032 0.000 0.941 220 Q CA -0.197 55.574 55.803 -0.054 0.000 0.912 220 Q CB 0.791 29.500 28.738 -0.048 0.000 1.192 220 Q HN 0.537 nan 8.270 nan 0.000 0.410 221 D N 0.984 121.374 120.400 -0.017 0.000 2.981 221 D HA -0.183 4.457 4.640 0.000 0.000 0.223 221 D C -0.814 175.532 176.300 0.077 0.000 1.151 221 D CA 1.129 55.089 54.000 -0.066 0.000 0.827 221 D CB -1.285 39.470 40.800 -0.075 0.000 1.101 221 D HN 0.622 nan 8.370 nan 0.000 0.426 222 H N 0.267 119.315 119.070 -0.037 0.000 2.589 222 H HA 0.339 4.895 4.556 0.000 0.000 0.335 222 H C -0.434 174.887 175.328 -0.011 0.000 1.019 222 H CA -0.881 55.178 56.048 0.018 0.000 1.213 222 H CB 1.552 31.399 29.762 0.143 0.000 1.472 222 H HN -0.069 nan 8.280 nan 0.000 0.508 223 D N 2.078 122.487 120.400 0.014 0.000 2.264 223 D HA 0.056 4.696 4.640 0.000 0.000 0.250 223 D C 0.103 176.370 176.300 -0.055 0.000 1.113 223 D CA -0.256 53.729 54.000 -0.026 0.000 0.871 223 D CB 0.804 41.577 40.800 -0.046 0.000 1.167 223 D HN 0.467 nan 8.370 nan 0.000 0.447 224 N N 2.424 121.087 118.700 -0.062 0.000 2.365 224 N HA 0.043 4.784 4.740 0.000 0.000 0.257 224 N C 0.441 175.845 175.510 -0.175 0.000 1.287 224 N CA -0.069 52.919 53.050 -0.104 0.000 0.882 224 N CB 0.927 39.386 38.487 -0.047 0.000 1.250 224 N HN 0.257 nan 8.380 nan 0.000 0.507 225 S N 0.034 115.586 115.700 -0.246 0.000 2.383 225 S HA -0.067 4.403 4.470 0.000 0.000 0.229 225 S C 0.711 174.775 174.600 -0.892 0.000 1.030 225 S CA 1.459 59.330 58.200 -0.550 0.000 1.002 225 S CB 0.112 62.958 63.200 -0.591 0.000 0.829 225 S HN 0.433 nan 8.310 nan 0.000 0.467 226 Y N -0.110 120.160 120.300 -0.050 0.000 3.034 226 Y HA 0.481 5.031 4.550 0.000 0.000 0.139 226 Y C 1.619 177.481 175.900 -0.063 0.000 0.876 226 Y CA -0.548 57.523 58.100 -0.048 0.000 1.866 226 Y CB -0.821 37.614 38.460 -0.042 0.000 1.273 226 Y HN 0.175 nan 8.280 nan 0.000 0.317 227 G N 0.908 109.769 108.800 0.102 0.000 2.634 227 G HA2 0.406 4.366 3.960 0.000 0.000 0.255 227 G HA3 0.406 4.366 3.960 0.000 0.000 0.255 227 G C -0.926 173.910 174.900 -0.106 0.000 1.205 227 G CA -0.283 44.811 45.100 -0.010 0.000 0.884 227 G HN 0.047 nan 8.290 nan 0.000 0.549 228 V N 0.690 120.496 119.914 -0.179 0.000 2.498 228 V HA 0.553 4.673 4.120 0.000 0.000 0.279 228 V C 1.201 177.042 176.094 -0.422 0.000 1.048 228 V CA 1.013 63.091 62.300 -0.370 0.000 0.967 228 V CB 0.606 32.156 31.823 -0.455 0.000 0.988 228 V HN 1.762 nan 8.190 nan 0.000 0.473 229 G N 3.802 112.292 108.800 -0.517 0.000 2.171 229 G HA2 -0.230 3.730 3.960 0.000 0.000 0.238 229 G HA3 -0.230 3.730 3.960 0.000 0.000 0.238 229 G C 0.005 174.576 174.900 -0.547 0.000 1.039 229 G CA 0.200 44.962 45.100 -0.563 0.000 0.759 229 G HN 0.859 nan 8.290 nan 0.000 0.501 230 K N 0.457 120.650 120.400 -0.346 0.000 2.378 230 K HA 0.395 4.716 4.320 0.000 0.000 0.288 230 K C 0.323 176.806 176.600 -0.196 0.000 1.057 230 K CA -0.862 55.308 56.287 -0.194 0.000 0.971 230 K CB -0.182 32.262 32.500 -0.093 0.000 0.975 230 K HN 0.362 nan 8.250 nan 0.000 0.475 231 Y N 4.825 125.018 120.300 -0.178 0.000 2.569 231 Y HA 0.154 4.704 4.550 0.000 0.000 0.332 231 Y C -0.290 175.629 175.900 0.031 0.000 1.120 231 Y CA 0.418 58.524 58.100 0.009 0.000 1.416 231 Y CB 0.426 38.933 38.460 0.077 0.000 1.210 231 Y HN 0.648 nan 8.280 nan 0.000 0.528 232 R N 6.130 126.231 120.500 -0.666 0.000 2.508 232 R HA 0.221 4.561 4.340 0.000 0.000 0.283 232 R C -1.420 174.518 176.300 -0.604 0.000 1.120 232 R CA -0.989 54.788 56.100 -0.538 0.000 0.958 232 R CB 1.078 31.256 30.300 -0.204 0.000 1.215 232 R HN 0.741 nan 8.270 nan 0.000 0.427 233 K N 1.841 121.925 120.400 -0.527 0.000 2.447 233 K HA 0.180 4.500 4.320 0.000 0.000 0.281 233 K C 0.820 177.331 176.600 -0.148 0.000 1.031 233 K CA 1.887 58.009 56.287 -0.275 0.000 1.019 233 K CB 0.517 32.981 32.500 -0.060 0.000 0.918 233 K HN 0.784 nan 8.250 nan 0.000 0.476 234 G N 1.969 110.705 108.800 -0.106 0.000 2.234 234 G HA2 -0.278 3.683 3.960 0.000 0.000 0.235 234 G HA3 -0.278 3.683 3.960 0.000 0.000 0.235 234 G C 0.157 175.016 174.900 -0.068 0.000 0.997 234 G CA -0.017 45.043 45.100 -0.067 0.000 0.623 234 G HN 0.918 nan 8.290 nan 0.000 0.514 235 A N -0.497 122.268 122.820 -0.092 0.000 2.351 235 A HA 0.804 5.124 4.320 0.000 0.000 0.257 235 A C 0.223 177.785 177.584 -0.037 0.000 1.087 235 A CA 0.490 52.490 52.037 -0.061 0.000 0.798 235 A CB 1.566 20.526 19.000 -0.066 0.000 1.033 235 A HN 1.757 nan 8.150 nan 0.000 0.488 236 V N 1.189 121.090 119.914 -0.021 0.000 2.808 236 V HA 0.694 4.814 4.120 0.000 0.000 0.308 236 V C -0.426 175.672 176.094 0.005 0.000 1.099 236 V CA -0.223 62.070 62.300 -0.011 0.000 0.920 236 V CB 2.378 34.184 31.823 -0.028 0.000 1.014 236 V HN 1.022 nan 8.190 nan 0.000 0.425 237 S N 6.583 122.299 115.700 0.027 0.000 2.536 237 S HA 0.750 5.220 4.470 0.000 0.000 0.298 237 S C -1.012 173.601 174.600 0.023 0.000 1.083 237 S CA -0.582 57.642 58.200 0.040 0.000 0.995 237 S CB 1.626 64.888 63.200 0.104 0.000 1.058 237 S HN 0.632 nan 8.310 nan 0.000 0.488 238 I N 2.178 122.761 120.570 0.023 0.000 2.433 238 I HA 0.664 4.834 4.170 0.000 0.000 0.292 238 I C 0.624 176.758 176.117 0.029 0.000 1.001 238 I CA -0.230 61.080 61.300 0.016 0.000 1.119 238 I CB 1.017 39.027 38.000 0.016 0.000 1.289 238 I HN 0.780 nan 8.210 nan 0.000 0.438 239 G N 4.639 113.449 108.800 0.016 0.000 2.733 239 G HA2 0.686 4.646 3.960 0.000 0.000 0.288 239 G HA3 0.686 4.646 3.960 0.000 0.000 0.288 239 G C -1.689 173.212 174.900 0.002 0.000 1.373 239 G CA -0.449 44.662 45.100 0.018 0.000 0.895 239 G HN 0.273 nan 8.290 nan 0.000 0.479 240 V N 0.407 120.322 119.914 0.002 0.000 2.487 240 V HA 0.388 4.508 4.120 0.000 0.000 0.298 240 V C 0.149 176.223 176.094 -0.033 0.000 1.028 240 V CA -0.744 61.552 62.300 -0.006 0.000 0.860 240 V CB 1.540 33.370 31.823 0.012 0.000 0.991 240 V HN 0.578 nan 8.190 nan 0.000 0.427 241 V N 5.883 125.766 119.914 -0.053 0.000 2.521 241 V HA 0.107 4.227 4.120 0.000 0.000 0.286 241 V C 1.019 177.060 176.094 -0.088 0.000 1.034 241 V CA 0.810 63.051 62.300 -0.097 0.000 1.045 241 V CB 1.289 33.058 31.823 -0.090 0.000 0.974 241 V HN 0.875 nan 8.190 nan 0.000 0.480 242 V N 1.429 121.259 119.914 -0.139 0.000 3.562 242 V HA 0.398 4.518 4.120 0.000 0.000 0.270 242 V C 0.301 176.380 176.094 -0.025 0.000 1.418 242 V CA 0.729 62.993 62.300 -0.059 0.000 1.033 242 V CB -0.314 31.508 31.823 -0.002 0.000 0.820 242 V HN 1.016 nan 8.190 nan 0.000 0.441 243 H N -0.297 118.711 119.070 -0.102 0.000 2.960 243 H HA 0.833 5.389 4.556 0.000 0.000 0.338 243 H C -0.017 175.217 175.328 -0.156 0.000 1.261 243 H CA -0.217 55.752 56.048 -0.132 0.000 1.136 243 H CB 1.019 30.663 29.762 -0.197 0.000 1.875 243 H HN 0.228 nan 8.280 nan 0.000 0.550 244 S N 0.618 116.404 115.700 0.143 0.000 2.634 244 S HA 0.646 5.116 4.470 0.000 0.000 0.261 244 S C 0.593 175.170 174.600 -0.038 0.000 1.271 244 S CA -0.398 57.807 58.200 0.008 0.000 0.985 244 S CB 0.332 63.544 63.200 0.020 0.000 0.968 244 S HN 1.081 nan 8.310 nan 0.000 0.568 245 A N -0.084 122.607 122.820 -0.215 0.000 2.366 245 A HA 0.539 4.859 4.320 0.000 0.000 0.250 245 A C 0.218 177.725 177.584 -0.129 0.000 1.099 245 A CA -0.438 51.436 52.037 -0.272 0.000 0.794 245 A CB -0.734 18.009 19.000 -0.429 0.000 1.056 245 A HN 1.005 nan 8.150 nan 0.000 0.499 246 C N -1.145 118.092 119.300 -0.105 0.000 2.994 246 C HA 0.561 5.022 4.460 0.000 0.000 0.304 246 C C 1.588 176.589 174.990 0.019 0.000 1.273 246 C CA 0.063 59.018 59.018 -0.104 0.000 1.537 246 C CB 1.322 28.891 27.740 -0.286 0.000 2.001 246 C HN 1.003 nan 8.230 nan 0.000 0.471 247 V N -0.779 119.162 119.914 0.044 0.000 3.471 247 V HA 0.176 4.296 4.120 0.000 0.000 0.258 247 V C 0.696 176.839 176.094 0.083 0.000 1.192 247 V CA 0.745 63.087 62.300 0.069 0.000 1.116 247 V CB -0.382 31.482 31.823 0.069 0.000 0.792 247 V HN 0.711 nan 8.190 nan 0.000 0.459 248 S N 1.376 117.134 115.700 0.096 0.000 2.646 248 S HA 0.785 5.255 4.470 0.000 0.000 0.276 248 S C 0.449 175.171 174.600 0.203 0.000 1.222 248 S CA 0.054 58.333 58.200 0.131 0.000 1.014 248 S CB 1.381 64.643 63.200 0.103 0.000 0.991 248 S HN 0.916 nan 8.310 nan 0.000 0.533 249 A N 0.807 123.732 122.820 0.174 0.000 2.546 249 A HA 0.477 4.797 4.320 0.000 0.000 0.243 249 A C 1.494 179.193 177.584 0.190 0.000 1.063 249 A CA 0.366 52.493 52.037 0.150 0.000 0.757 249 A CB -1.199 17.865 19.000 0.107 0.000 0.991 249 A HN 1.869 nan 8.150 nan 0.000 0.503 250 G N 1.404 110.268 108.800 0.105 0.000 2.176 250 G HA2 -0.191 3.769 3.960 0.000 0.000 0.253 250 G HA3 -0.191 3.769 3.960 0.000 0.000 0.253 250 G C 0.232 175.068 174.900 -0.107 0.000 0.979 250 G CA 0.566 45.667 45.100 0.002 0.000 0.641 250 G HN 1.064 nan 8.290 nan 0.000 0.530 251 H N -0.024 119.096 119.070 0.084 0.000 2.651 251 H HA 0.689 5.245 4.556 0.000 0.000 0.353 251 H C 0.605 175.936 175.328 0.004 0.000 1.178 251 H CA 0.309 56.400 56.048 0.072 0.000 1.224 251 H CB 1.895 31.716 29.762 0.099 0.000 1.702 251 H HN 0.909 nan 8.280 nan 0.000 0.550 252 G N 0.574 109.424 108.800 0.084 0.000 2.321 252 G HA2 0.123 4.083 3.960 0.000 0.000 0.296 252 G HA3 0.123 4.083 3.960 0.000 0.000 0.296 252 G C -3.203 171.636 174.900 -0.103 0.000 1.287 252 G CA -1.020 44.067 45.100 -0.023 0.000 0.846 252 G HN 0.242 nan 8.290 nan 0.000 0.508 253 P HA 0.346 nan 4.420 nan 0.000 0.265 253 P C 0.543 177.520 177.300 -0.538 0.000 1.193 253 P CA 0.498 63.348 63.100 -0.418 0.000 0.765 253 P CB 0.822 32.314 31.700 -0.346 0.000 0.823 254 G N 1.866 110.007 108.800 -1.099 0.000 2.448 254 G HA2 0.491 4.451 3.960 0.000 0.000 0.285 254 G HA3 0.491 4.451 3.960 0.000 0.000 0.285 254 G C -1.044 173.646 174.900 -0.351 0.000 1.176 254 G CA -0.355 44.340 45.100 -0.674 0.000 0.852 254 G HN 0.359 nan 8.290 nan 0.000 0.530 255 V N 1.662 121.472 119.914 -0.174 0.000 2.531 255 V HA 0.320 4.440 4.120 0.000 0.000 0.301 255 V C -0.191 175.929 176.094 0.043 0.000 1.034 255 V CA -0.706 61.536 62.300 -0.097 0.000 0.865 255 V CB 1.808 33.531 31.823 -0.168 0.000 0.995 255 V HN 0.537 nan 8.190 nan 0.000 0.424 256 V N 5.692 125.635 119.914 0.047 0.000 2.383 256 V HA 0.332 4.452 4.120 0.000 0.000 0.275 256 V C 0.196 176.339 176.094 0.081 0.000 1.036 256 V CA -0.492 61.861 62.300 0.088 0.000 0.889 256 V CB 1.789 33.654 31.823 0.070 0.000 0.985 256 V HN 0.633 nan 8.190 nan 0.000 0.459 257 V N 6.914 126.893 119.914 0.108 0.000 2.614 257 V HA 0.180 4.300 4.120 0.000 0.000 0.291 257 V C 1.044 177.161 176.094 0.038 0.000 1.049 257 V CA 0.407 62.759 62.300 0.086 0.000 1.038 257 V CB 1.192 33.073 31.823 0.097 0.000 0.980 257 V HN 0.897 nan 8.190 nan 0.000 0.481 258 I N 1.596 122.184 120.570 0.031 0.000 4.288 258 I HA 0.500 4.670 4.170 0.000 0.000 0.331 258 I C 0.307 176.427 176.117 0.006 0.000 1.322 258 I CA 0.331 61.641 61.300 0.017 0.000 1.149 258 I CB 0.524 38.553 38.000 0.049 0.000 1.112 258 I HN 0.579 nan 8.210 nan 0.000 0.403 259 M N 1.100 120.707 119.600 0.012 0.000 2.414 259 M HA 0.497 4.977 4.480 0.000 0.000 0.287 259 M C -1.695 174.598 176.300 -0.011 0.000 1.181 259 M CA -0.135 55.164 55.300 -0.001 0.000 0.933 259 M CB 2.486 35.114 32.600 0.047 0.000 1.732 259 M HN 0.028 nan 8.290 nan 0.000 0.486 260 T N 2.460 116.992 114.554 -0.037 0.000 2.932 260 T HA 0.924 5.274 4.350 0.000 0.000 0.318 260 T C -0.746 173.925 174.700 -0.049 0.000 1.265 260 T CA 0.471 62.548 62.100 -0.038 0.000 1.036 260 T CB 1.885 70.723 68.868 -0.050 0.000 1.209 260 T HN 1.169 nan 8.240 nan 0.000 0.484 261 G N 2.557 111.333 108.800 -0.039 0.000 2.392 261 G HA2 0.386 4.346 3.960 0.000 0.000 0.260 261 G HA3 0.386 4.346 3.960 0.000 0.000 0.260 261 G C -1.833 173.047 174.900 -0.034 0.000 1.226 261 G CA -0.476 44.601 45.100 -0.037 0.000 0.913 261 G HN 0.815 nan 8.290 nan 0.000 0.483 262 D N -0.423 119.958 120.400 -0.032 0.000 2.181 262 D HA 0.429 5.069 4.640 0.000 0.000 0.248 262 D C 1.658 177.934 176.300 -0.040 0.000 1.020 262 D CA 0.064 54.044 54.000 -0.033 0.000 0.891 262 D CB 1.553 42.338 40.800 -0.024 0.000 1.187 262 D HN 0.547 nan 8.370 nan 0.000 0.443 263 E N 0.971 121.147 120.200 -0.041 0.000 2.265 263 E HA -0.221 4.129 4.350 0.000 0.000 0.196 263 E C 1.288 177.858 176.600 -0.050 0.000 0.996 263 E CA 1.147 57.520 56.400 -0.046 0.000 0.832 263 E CB -0.194 29.483 29.700 -0.039 0.000 0.756 263 E HN 0.363 nan 8.360 nan 0.000 0.491 264 S N 0.429 116.105 115.700 -0.039 0.000 2.447 264 S HA -0.031 4.439 4.470 0.000 0.000 0.233 264 S C 1.699 176.270 174.600 -0.048 0.000 1.006 264 S CA 0.502 58.680 58.200 -0.037 0.000 0.957 264 S CB 0.112 63.300 63.200 -0.020 0.000 0.773 264 S HN 0.130 nan 8.310 nan 0.000 0.507 265 K N 0.477 120.845 120.400 -0.055 0.000 2.329 265 K HA 0.427 4.747 4.320 0.000 0.000 0.198 265 K C 0.310 176.837 176.600 -0.122 0.000 1.085 265 K CA 0.212 56.458 56.287 -0.069 0.000 0.961 265 K CB 0.200 32.678 32.500 -0.037 0.000 0.971 265 K HN 0.418 nan 8.250 nan 0.000 0.502 266 I N 2.898 123.403 120.570 -0.107 0.000 2.312 266 I HA 0.216 4.386 4.170 0.000 0.000 0.290 266 I C -0.402 175.637 176.117 -0.130 0.000 1.008 266 I CA -0.460 60.769 61.300 -0.118 0.000 1.226 266 I CB 1.008 38.963 38.000 -0.076 0.000 1.371 266 I HN -0.206 nan 8.210 nan 0.000 0.468 267 L N 8.689 129.798 121.223 -0.190 0.000 2.335 267 L HA 0.432 4.772 4.340 0.000 0.000 0.268 267 L C -2.437 174.372 176.870 -0.103 0.000 1.037 267 L CA -1.867 52.861 54.840 -0.186 0.000 0.895 267 L CB 0.695 42.538 42.059 -0.360 0.000 1.266 267 L HN 0.269 nan 8.230 nan 0.000 0.439 268 P HA 0.174 nan 4.420 nan 0.000 0.271 268 P C -0.761 176.536 177.300 -0.005 0.000 1.220 268 P CA -0.079 63.005 63.100 -0.027 0.000 0.768 268 P CB 0.847 32.530 31.700 -0.028 0.000 0.848 269 E N 1.162 121.370 120.200 0.013 0.000 2.185 269 E HA 0.166 4.516 4.350 0.000 0.000 0.261 269 E C -0.659 175.946 176.600 0.010 0.000 0.879 269 E CA -0.596 55.819 56.400 0.025 0.000 0.756 269 E CB 1.051 30.786 29.700 0.057 0.000 1.152 269 E HN 0.375 nan 8.360 nan 0.000 0.416 270 E N 3.218 123.419 120.200 0.003 0.000 2.257 270 E HA 0.229 4.579 4.350 0.000 0.000 0.278 270 E C -0.574 176.024 176.600 -0.002 0.000 1.049 270 E CA -0.457 55.941 56.400 -0.003 0.000 0.876 270 E CB 0.610 30.305 29.700 -0.008 0.000 1.035 270 E HN 0.313 nan 8.360 nan 0.000 0.419 271 V N 1.663 121.575 119.914 -0.004 0.000 3.156 271 V HA 0.368 4.488 4.120 0.000 0.000 0.311 271 V C 1.003 177.093 176.094 -0.007 0.000 1.208 271 V CA -0.552 61.746 62.300 -0.004 0.000 1.063 271 V CB 1.737 33.559 31.823 -0.001 0.000 1.098 271 V HN 0.780 nan 8.190 nan 0.000 0.452 272 E N 0.841 121.036 120.200 -0.008 0.000 2.152 272 E HA -0.043 4.307 4.350 0.000 0.000 0.192 272 E C 0.795 177.388 176.600 -0.012 0.000 0.983 272 E CA 0.678 57.071 56.400 -0.011 0.000 0.818 272 E CB 0.508 30.200 29.700 -0.012 0.000 0.758 272 E HN 0.703 nan 8.360 nan 0.000 0.467 273 R N -0.130 120.363 120.500 -0.011 0.000 2.564 273 R HA 0.565 4.905 4.340 0.000 0.000 0.284 273 R C -1.886 174.411 176.300 -0.005 0.000 1.031 273 R CA -0.098 55.993 56.100 -0.016 0.000 0.904 273 R CB 2.221 32.504 30.300 -0.029 0.000 1.199 273 R HN 0.086 nan 8.270 nan 0.000 0.443 274 A N 4.328 127.146 122.820 -0.004 0.000 2.741 274 A HA 0.331 4.651 4.320 0.000 0.000 0.298 274 A C -1.703 175.888 177.584 0.012 0.000 1.153 274 A CA -0.721 51.329 52.037 0.023 0.000 0.816 274 A CB 0.854 19.870 19.000 0.027 0.000 1.396 274 A HN 0.662 nan 8.150 nan 0.000 0.407 275 N N 2.594 121.284 118.700 -0.016 0.000 2.336 275 N HA 0.291 5.031 4.740 0.000 0.000 0.290 275 N C 0.905 176.362 175.510 -0.087 0.000 1.058 275 N CA -0.439 52.581 53.050 -0.050 0.000 0.865 275 N CB 1.759 40.192 38.487 -0.091 0.000 1.581 275 N HN 0.668 nan 8.380 nan 0.000 0.480 276 I N 0.987 121.555 120.570 -0.002 0.000 2.700 276 I HA -0.140 4.030 4.170 0.000 0.000 0.261 276 I C 1.719 177.758 176.117 -0.131 0.000 1.219 276 I CA 1.095 62.427 61.300 0.054 0.000 1.463 276 I CB -0.215 37.821 38.000 0.060 0.000 1.092 276 I HN 0.372 nan 8.210 nan 0.000 0.452 277 S N 0.943 116.528 115.700 -0.192 0.000 2.419 277 S HA -0.185 4.285 4.470 0.000 0.000 0.233 277 S C 1.428 175.830 174.600 -0.329 0.000 1.016 277 S CA 1.266 59.318 58.200 -0.248 0.000 0.974 277 S CB -0.626 62.455 63.200 -0.199 0.000 0.786 277 S HN 0.503 nan 8.310 nan 0.000 0.492 278 D N 0.760 120.861 120.400 -0.498 0.000 2.310 278 D HA -0.025 4.615 4.640 0.000 0.000 0.212 278 D C 0.580 176.465 176.300 -0.691 0.000 0.965 278 D CA 0.960 54.578 54.000 -0.636 0.000 0.879 278 D CB -0.204 40.097 40.800 -0.832 0.000 0.921 278 D HN 0.707 nan 8.370 nan 0.000 0.510 279 Y N -0.602 119.608 120.300 -0.149 0.000 2.500 279 Y HA 0.334 4.885 4.550 0.000 0.000 0.246 279 Y C 0.996 176.724 175.900 -0.287 0.000 1.146 279 Y CA -0.333 57.663 58.100 -0.175 0.000 1.230 279 Y CB 0.373 38.740 38.460 -0.154 0.000 1.214 279 Y HN -0.206 nan 8.280 nan 0.000 0.526 280 L N 0.000 121.068 121.223 -0.259 0.000 2.949 280 L HA 0.000 4.340 4.340 0.000 0.000 0.249 280 L CA 0.000 54.537 54.840 -0.505 0.000 0.813 280 L CB 0.000 41.755 42.059 -0.506 0.000 0.961 280 L HN 0.000 nan 8.230 nan 0.000 0.502